(2R)-2-(azepan-1-ium-1-yl)-N-(3-chloro-4-methoxyphenyl)propanamide

C16H24ClN2O2+ — CID 9249933

IUPAC(2R)-2-(azepan-1-ium-1-yl)-N-(3-chloro-4-methoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)[C@@H](C)[NH+]2CCCCCC2)cc1Cl
InChIInChI=1S/C16H23ClN2O2/c1-12(19-9-5-3-4-6-10-19)16(20)18-13-7-8-15(21-2)14(17)11-13/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,18,20)/p+1/t12-/m1/s1
InChIKeyDGBCSUYZKUVONX-GFCCVEGCSA-O
MW311.83 g/mol
LogP2.13
Rot. Bonds4

About (2R)-2-(azepan-1-ium-1-yl)-N-(3-chloro-4-methoxyphenyl)propanamide

(2R)-2-(azepan-1-ium-1-yl)-N-(3-chloro-4-methoxyphenyl)propanamide (PubChem CID 9249933) has the molecular formula C16H24ClN2O2+ and a molecular weight of 311.83 g/mol. Its IUPAC name is (2R)-2-(azepan-1-ium-1-yl)-N-(3-chloro-4-methoxyphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-(azepan-1-ium-1-yl)-N-(3-chloro-4-methoxyphenyl)propanamide
PubChem CID9249933
Molecular FormulaC16H24ClN2O2+
Molecular Weight311.83 g/mol
Exact Mass311.15
IUPAC Name(2R)-2-(azepan-1-ium-1-yl)-N-(3-chloro-4-methoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)[C@@H](C)[NH+]2CCCCCC2)cc1Cl
InChIInChI=1S/C16H23ClN2O2/c1-12(19-9-5-3-4-6-10-19)16(20)18-13-7-8-15(21-2)14(17)11-13/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,18,20)/p+1/t12-/m1/s1
InChIKeyDGBCSUYZKUVONX-GFCCVEGCSA-O
XLogP2.13
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.83
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-(azocan-1-ium-1-yl)-N-(3-chloro-4-methoxyphenyl)propanamide
CID 9460498
(2S)-N-(3,4-dimethoxyphenyl)-2-pyrrolidin-1-ium-1-ylpropanamide
CID 9274984
(2S)-N-(3-chloro-4-methoxyphenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide
CID 9495171
(2S)-2-(azocan-1-yl)-N-(3-chloro-4-methoxyphenyl)propanamide
CID 9460496
3-(3-chloro-4-methoxyanilino)-2-methyl-3-oxopropanoic acid
CID 83550580
(2R)-N-(2-methoxy-5-methylphenyl)-2-piperidin-1-ium-1-ylpropanamide
CID 9249574
(2S)-2-(azepan-1-ium-1-yl)-N-(2-methoxy-5-methylphenyl)propanamide
CID 9249893
(2R)-N-(3-chloro-4-methoxyphenyl)-2-phenyl-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 2549165
(2R)-2-amino-N-(3-chloro-4-methoxyphenyl)-3,3-dimethylbutanamide
CID 103928285
2-amino-N-(3-chloro-4-methoxyphenyl)-3-methylpentanamide
CID 24707805
(2R)-N-(3-chloro-4-methoxyphenyl)-2-(4-methoxyphenoxy)propanamide
CID 925231
2-(4-acetamidoanilino)-N-(3-chloro-4-methoxyphenyl)propanamide
CID 51242163

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(azepan-1-ium-1-yl)-N-(3-chloro-4-methoxyphenyl)propanamide?
The IUPAC name of (2R)-2-(azepan-1-ium-1-yl)-N-(3-chloro-4-methoxyphenyl)propanamide (CID 9249933) is (2R)-2-(azepan-1-ium-1-yl)-N-(3-chloro-4-methoxyphenyl)propanamide.
What is the SMILES notation for (2R)-2-(azepan-1-ium-1-yl)-N-(3-chloro-4-methoxyphenyl)propanamide?
The canonical SMILES for (2R)-2-(azepan-1-ium-1-yl)-N-(3-chloro-4-methoxyphenyl)propanamide is COc1ccc(NC(=O)[C@@H](C)[NH+]2CCCCCC2)cc1Cl.
What is the InChIKey of (2R)-2-(azepan-1-ium-1-yl)-N-(3-chloro-4-methoxyphenyl)propanamide?
The InChIKey is DGBCSUYZKUVONX-GFCCVEGCSA-O. The full InChI is InChI=1S/C16H23ClN2O2/c1-12(19-9-5-3-4-6-10-19)16(20)18-13-7-8-15(21-2)14(17)11-13/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,18,20)/p+1/t12-/m1/s1.
What are the key properties of (2R)-2-(azepan-1-ium-1-yl)-N-(3-chloro-4-methoxyphenyl)propanamide?
(2R)-2-(azepan-1-ium-1-yl)-N-(3-chloro-4-methoxyphenyl)propanamide has a molecular weight of 311.83 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(azepan-1-ium-1-yl)-N-(3-chloro-4-methoxyphenyl)propanamide is sourced from PubChem (CID 9249933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).