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

C17H26ClN2O2+ — CID 9460498

IUPAC(2R)-2-(azocan-1-ium-1-yl)-N-(3-chloro-4-methoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)[C@@H](C)[NH+]2CCCCCCC2)cc1Cl
InChIInChI=1S/C17H25ClN2O2/c1-13(20-10-6-4-3-5-7-11-20)17(21)19-14-8-9-16(22-2)15(18)12-14/h8-9,12-13H,3-7,10-11H2,1-2H3,(H,19,21)/p+1/t13-/m1/s1
InChIKeyFOCLDMBFSRGZRG-CYBMUJFWSA-O
MW325.86 g/mol
LogP2.52
Rot. Bonds4

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

(2R)-2-(azocan-1-ium-1-yl)-N-(3-chloro-4-methoxyphenyl)propanamide (PubChem CID 9460498) has the molecular formula C17H26ClN2O2+ and a molecular weight of 325.86 g/mol. Its IUPAC name is (2R)-2-(azocan-1-ium-1-yl)-N-(3-chloro-4-methoxyphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-(azocan-1-ium-1-yl)-N-(3-chloro-4-methoxyphenyl)propanamide
PubChem CID9460498
Molecular FormulaC17H26ClN2O2+
Molecular Weight325.86 g/mol
Exact Mass325.17
IUPAC Name(2R)-2-(azocan-1-ium-1-yl)-N-(3-chloro-4-methoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)[C@@H](C)[NH+]2CCCCCCC2)cc1Cl
InChIInChI=1S/C17H25ClN2O2/c1-13(20-10-6-4-3-5-7-11-20)17(21)19-14-8-9-16(22-2)15(18)12-14/h8-9,12-13H,3-7,10-11H2,1-2H3,(H,19,21)/p+1/t13-/m1/s1
InChIKeyFOCLDMBFSRGZRG-CYBMUJFWSA-O
XLogP2.52
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.86
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-(azepan-1-ium-1-yl)-N-(3-chloro-4-methoxyphenyl)propanamide
CID 9249933
(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
(2S)-2-(azepan-1-ium-1-yl)-N-(2-methoxy-5-methylphenyl)propanamide
CID 9249893
(2R)-N-(2-methoxy-5-methylphenyl)-2-piperidin-1-ium-1-ylpropanamide
CID 9249574
(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-(azocan-1-ium-1-yl)-N-(3-chloro-4-methoxyphenyl)propanamide?
The IUPAC name of (2R)-2-(azocan-1-ium-1-yl)-N-(3-chloro-4-methoxyphenyl)propanamide (CID 9460498) is (2R)-2-(azocan-1-ium-1-yl)-N-(3-chloro-4-methoxyphenyl)propanamide.
What is the SMILES notation for (2R)-2-(azocan-1-ium-1-yl)-N-(3-chloro-4-methoxyphenyl)propanamide?
The canonical SMILES for (2R)-2-(azocan-1-ium-1-yl)-N-(3-chloro-4-methoxyphenyl)propanamide is COc1ccc(NC(=O)[C@@H](C)[NH+]2CCCCCCC2)cc1Cl.
What is the InChIKey of (2R)-2-(azocan-1-ium-1-yl)-N-(3-chloro-4-methoxyphenyl)propanamide?
The InChIKey is FOCLDMBFSRGZRG-CYBMUJFWSA-O. The full InChI is InChI=1S/C17H25ClN2O2/c1-13(20-10-6-4-3-5-7-11-20)17(21)19-14-8-9-16(22-2)15(18)12-14/h8-9,12-13H,3-7,10-11H2,1-2H3,(H,19,21)/p+1/t13-/m1/s1.
What are the key properties of (2R)-2-(azocan-1-ium-1-yl)-N-(3-chloro-4-methoxyphenyl)propanamide?
(2R)-2-(azocan-1-ium-1-yl)-N-(3-chloro-4-methoxyphenyl)propanamide has a molecular weight of 325.86 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(azocan-1-ium-1-yl)-N-(3-chloro-4-methoxyphenyl)propanamide is sourced from PubChem (CID 9460498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).