N-(2-chloro-3-{[3-(hydroxymethyl)pyrrolidin-1-yl]methyl}pyridin-4-yl)-2,2-dimethylpropanamide hydrochloride

• ChemBase ID: 44936
• Molecular Formular: C16H25Cl2N3O2
• Molecular Mass: 362.2946
• Monoisotopic Mass: 361.13238242
• SMILES: c1cnc(c(c1NC(=O)C(C)(C)C)CN1CCC(C1)CO)Cl.Cl
• Canonical SMILES: OCC1CCN(C1)Cc1c(Cl)nccc1NC(=O)C(C)(C)C.Cl
• InChI: InChI=1S/C16H24ClN3O2.ClH/c1-16(2,3)15(22)19-13-4-6-18-14(17)12(13)9-20-7-5-11(8-20)10-21;/h4,6,11,21H,5,7-10H2,1-3H3,(H,18,19,22);1H
• InChIKey: VPGIFLNEYZCIDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloro-3-{[3-(hydroxymethyl)pyrrolidin-1-yl]methyl}pyridin-4-yl)-2,2-dimethylpropanamide hydrochloride
• IUPAC Traditional name: N-(2-chloro-3-{[3-(hydroxymethyl)pyrrolidin-1-yl]methyl}pyridin-4-yl)-2,2-dimethylpropanamide hydrochloride
• Synonyms: N-(2-Chloro-3-((3-(hydroxymethyl)pyrrolidin-1-yl)methyl)pyridin-4-yl)pivalamide hydrochloride; N-(2-Chloro-3-((3-(hydroxymethyl)pyrrolidin-1-yl)-methyl)pyridin-4-yl)pivalamide hydrochloride; N-(2-Chloro-3-((3-(hydroxymethyl)pyrrolidin-1-yl)methyl)pyridin-4-yl)pivalamide hydrochloride

Database IDs

• MDL Number: MFCD12922774
• PubChem SID: 162049699
• PubChem CID: 46737894

CALCULATED PROPERTIES

• Acid pKa: 12.799967
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.40752915
• LogD (pH = 7.4): 1.7833791
• Log P: 1.9340872
• Molar Refractivity: 90.7178 cm^3
• Polarizability: 34.24894 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C16H25Cl2N3O2

DETAILS

Sigma Aldrich - ADE000713

Other Notes
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