N-[(2S)-2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]-2-(4-chloro-3-methylphenoxy)acetamide

C24H31ClN2O3 — CID 34953202

IUPACN-[(2S)-2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]-2-(4-chloro-3-methylphenoxy)acetamide
SMILESCOc1ccc([C@@H](CNC(=O)COc2ccc(Cl)c(C)c2)N2CCCCCC2)cc1
InChIInChI=1S/C24H31ClN2O3/c1-18-15-21(11-12-22(18)25)30-17-24(28)26-16-23(27-13-5-3-4-6-14-27)19-7-9-20(29-2)10-8-19/h7-12,15,23H,3-6,13-14,16-17H2,1-2H3,(H,26,28)/t23-/m1/s1
InChIKeyVEJOUNKMZPBPSG-HSZRJFAPSA-N
MW430.98 g/mol
LogP4.77
Rot. Bonds8

About N-[(2S)-2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]-2-(4-chloro-3-methylphenoxy)acetamide

N-[(2S)-2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]-2-(4-chloro-3-methylphenoxy)acetamide (PubChem CID 34953202) has the molecular formula C24H31ClN2O3 and a molecular weight of 430.98 g/mol. Its IUPAC name is N-[(2S)-2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]-2-(4-chloro-3-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[(2S)-2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]-2-(4-chloro-3-methylphenoxy)acetamide
PubChem CID34953202
Molecular FormulaC24H31ClN2O3
Molecular Weight430.98 g/mol
Exact Mass430.20
IUPAC NameN-[(2S)-2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]-2-(4-chloro-3-methylphenoxy)acetamide
SMILESCOc1ccc([C@@H](CNC(=O)COc2ccc(Cl)c(C)c2)N2CCCCCC2)cc1
InChIInChI=1S/C24H31ClN2O3/c1-18-15-21(11-12-22(18)25)30-17-24(28)26-16-23(27-13-5-3-4-6-14-27)19-7-9-20(29-2)10-8-19/h7-12,15,23H,3-6,13-14,16-17H2,1-2H3,(H,26,28)/t23-/m1/s1
InChIKeyVEJOUNKMZPBPSG-HSZRJFAPSA-N
XLogP4.77
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.98
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chloro-3-methylphenoxy)-N-[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]acetamide
CID 8799085
2-(3,4-dimethylphenoxy)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 17014583
2-(3,5-dimethylphenoxy)-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]acetamide
CID 40776120
2-(4-methoxyphenoxy)-N-[2-(4-methylphenyl)-2-piperidin-1-ylethyl]acetamide
CID 17013722
2-(4-methoxyphenoxy)-N-[2-piperidin-1-yl-2-(4-propan-2-ylphenyl)ethyl]acetamide
CID 45155317
2-(3-chlorophenoxy)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 17014391
2-(4-ethoxyphenoxy)-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]acetamide
CID 46529074
2-(4-chloro-3-methylphenoxy)-N-[2-(5-methylfuran-2-yl)-2-piperidin-1-ylethyl]acetamide;hydrochloride
CID 146052575
2-(4-chloro-3-methylphenoxy)-N-[(2S)-2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]acetamide
CID 26834699
2-(3,4-dimethylphenoxy)-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 43843061
N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-phenoxyacetamide
CID 27771479
2-(2-chlorophenoxy)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide;hydrochloride
CID 52984972

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]-2-(4-chloro-3-methylphenoxy)acetamide?
The IUPAC name of N-[(2S)-2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]-2-(4-chloro-3-methylphenoxy)acetamide (CID 34953202) is N-[(2S)-2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]-2-(4-chloro-3-methylphenoxy)acetamide.
What is the SMILES notation for N-[(2S)-2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]-2-(4-chloro-3-methylphenoxy)acetamide?
The canonical SMILES for N-[(2S)-2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]-2-(4-chloro-3-methylphenoxy)acetamide is COc1ccc([C@@H](CNC(=O)COc2ccc(Cl)c(C)c2)N2CCCCCC2)cc1.
What is the InChIKey of N-[(2S)-2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]-2-(4-chloro-3-methylphenoxy)acetamide?
The InChIKey is VEJOUNKMZPBPSG-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H31ClN2O3/c1-18-15-21(11-12-22(18)25)30-17-24(28)26-16-23(27-13-5-3-4-6-14-27)19-7-9-20(29-2)10-8-19/h7-12,15,23H,3-6,13-14,16-17H2,1-2H3,(H,26,28)/t23-/m1/s1.
What are the key properties of N-[(2S)-2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]-2-(4-chloro-3-methylphenoxy)acetamide?
N-[(2S)-2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]-2-(4-chloro-3-methylphenoxy)acetamide has a molecular weight of 430.98 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]-2-(4-chloro-3-methylphenoxy)acetamide is sourced from PubChem (CID 34953202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).