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

C17H25ClN2O2 — CID 9460496

IUPAC(2S)-2-(azocan-1-yl)-N-(3-chloro-4-methoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)[C@H](C)N2CCCCCCC2)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)/t13-/m0/s1
InChIKeyFOCLDMBFSRGZRG-ZDUSSCGKSA-N
MW324.85 g/mol
LogP3.94
Rot. Bonds4

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

(2S)-2-(azocan-1-yl)-N-(3-chloro-4-methoxyphenyl)propanamide (PubChem CID 9460496) has the molecular formula C17H25ClN2O2 and a molecular weight of 324.85 g/mol. Its IUPAC name is (2S)-2-(azocan-1-yl)-N-(3-chloro-4-methoxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(azocan-1-yl)-N-(3-chloro-4-methoxyphenyl)propanamide
PubChem CID9460496
Molecular FormulaC17H25ClN2O2
Molecular Weight324.85 g/mol
Exact Mass324.16
IUPAC Name(2S)-2-(azocan-1-yl)-N-(3-chloro-4-methoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)[C@H](C)N2CCCCCCC2)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)/t13-/m0/s1
InChIKeyFOCLDMBFSRGZRG-ZDUSSCGKSA-N
XLogP3.94
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.85
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-chloro-4-methoxyphenyl)-2-(4-methylsulfonylpiperazin-1-yl)propanamide
CID 55436535
(2S)-N-(3-chloro-4-methoxyphenyl)-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propanamide
CID 9430884
2-(azepan-1-yl)-N-(3-chloro-4-fluorophenyl)propanamide
CID 46630970
N-(3-chloro-4-methoxyphenyl)-2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]propanamide
CID 55432519
ethyl (3S)-1-[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 9444749
(2R)-2-(azocan-1-ium-1-yl)-N-(3-chloro-4-methoxyphenyl)propanamide
CID 9460498
(2R)-2-(azepan-1-ium-1-yl)-N-(3-chloro-4-methoxyphenyl)propanamide
CID 9249933
2-(azepan-1-yl)-N-[3-methoxy-4-[(2-methoxyacetyl)amino]phenyl]propanamide
CID 131889010
2-[4-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-fluorophenyl)propanamide
CID 60513249
3-(3-chloro-4-methoxyanilino)-2-methyl-3-oxopropanoic acid
CID 83550580
2-(4-benzhydrylpiperazin-1-yl)-N-(3,4-dimethoxyphenyl)propanamide
CID 55430572
N-(3-chloro-4-methoxyphenyl)-2-[2-(4-fluorophenyl)morpholin-4-yl]propanamide
CID 46571270

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(azocan-1-yl)-N-(3-chloro-4-methoxyphenyl)propanamide?
The IUPAC name of (2S)-2-(azocan-1-yl)-N-(3-chloro-4-methoxyphenyl)propanamide (CID 9460496) is (2S)-2-(azocan-1-yl)-N-(3-chloro-4-methoxyphenyl)propanamide.
What is the SMILES notation for (2S)-2-(azocan-1-yl)-N-(3-chloro-4-methoxyphenyl)propanamide?
The canonical SMILES for (2S)-2-(azocan-1-yl)-N-(3-chloro-4-methoxyphenyl)propanamide is COc1ccc(NC(=O)[C@H](C)N2CCCCCCC2)cc1Cl.
What is the InChIKey of (2S)-2-(azocan-1-yl)-N-(3-chloro-4-methoxyphenyl)propanamide?
The InChIKey is FOCLDMBFSRGZRG-ZDUSSCGKSA-N. 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)/t13-/m0/s1.
What are the key properties of (2S)-2-(azocan-1-yl)-N-(3-chloro-4-methoxyphenyl)propanamide?
(2S)-2-(azocan-1-yl)-N-(3-chloro-4-methoxyphenyl)propanamide has a molecular weight of 324.85 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(azocan-1-yl)-N-(3-chloro-4-methoxyphenyl)propanamide is sourced from PubChem (CID 9460496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).