N-[(2R)-2-(azepan-1-yl)-2-(2-chlorophenyl)ethyl]-2-(2,3-dimethylphenoxy)acetamide

C24H31ClN2O2 — CID 35043945

IUPACN-[(2R)-2-(azepan-1-yl)-2-(2-chlorophenyl)ethyl]-2-(2,3-dimethylphenoxy)acetamide
SMILESCc1cccc(OCC(=O)NC[C@@H](c2ccccc2Cl)N2CCCCCC2)c1C
InChIInChI=1S/C24H31ClN2O2/c1-18-10-9-13-23(19(18)2)29-17-24(28)26-16-22(20-11-5-6-12-21(20)25)27-14-7-3-4-8-15-27/h5-6,9-13,22H,3-4,7-8,14-17H2,1-2H3,(H,26,28)/t22-/m0/s1
InChIKeyDOOPKWSASHHIHM-QFIPXVFZSA-N
MW414.98 g/mol
LogP5.07
Rot. Bonds7

About N-[(2R)-2-(azepan-1-yl)-2-(2-chlorophenyl)ethyl]-2-(2,3-dimethylphenoxy)acetamide

N-[(2R)-2-(azepan-1-yl)-2-(2-chlorophenyl)ethyl]-2-(2,3-dimethylphenoxy)acetamide (PubChem CID 35043945) has the molecular formula C24H31ClN2O2 and a molecular weight of 414.98 g/mol. Its IUPAC name is N-[(2R)-2-(azepan-1-yl)-2-(2-chlorophenyl)ethyl]-2-(2,3-dimethylphenoxy)acetamide.

Molecular Properties

Compound NameN-[(2R)-2-(azepan-1-yl)-2-(2-chlorophenyl)ethyl]-2-(2,3-dimethylphenoxy)acetamide
PubChem CID35043945
Molecular FormulaC24H31ClN2O2
Molecular Weight414.98 g/mol
Exact Mass414.21
IUPAC NameN-[(2R)-2-(azepan-1-yl)-2-(2-chlorophenyl)ethyl]-2-(2,3-dimethylphenoxy)acetamide
SMILESCc1cccc(OCC(=O)NC[C@@H](c2ccccc2Cl)N2CCCCCC2)c1C
InChIInChI=1S/C24H31ClN2O2/c1-18-10-9-13-23(19(18)2)29-17-24(28)26-16-22(20-11-5-6-12-21(20)25)27-14-7-3-4-8-15-27/h5-6,9-13,22H,3-4,7-8,14-17H2,1-2H3,(H,26,28)/t22-/m0/s1
InChIKeyDOOPKWSASHHIHM-QFIPXVFZSA-N
XLogP5.07
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.98
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

acetonitrile;N-[2-(2-chlorophenyl)-2-piperidin-1-ylethyl]-2-(2,3-dimethylphenoxy)acetamide;hydrochloride
CID 175662902
N-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-2-(2,3-dimethylphenoxy)acetamide
CID 17014091
N-[(2R)-2-(2-chlorophenyl)-2-piperidin-1-ylethyl]-2-(4-methylphenoxy)acetamide
CID 35043345
2-(2-methoxyphenoxy)-N-[2-(2-methylphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 112506458
2-(2,3-dimethylphenoxy)-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]acetamide
CID 23607196
N-[(2S)-2-(2-chlorophenyl)-2-piperidin-1-ylethyl]-2-(4-ethylphenoxy)acetamide
CID 35043337
N-[2-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-2-(2,3-dimethylphenoxy)acetamide;hydrochloride
CID 52985111
N-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-(2-methylphenoxy)acetamide
CID 26834283
2-(2-chlorophenoxy)-N-[(2S)-2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]acetamide
CID 26834691
N-[2-(2-chlorophenyl)-2-piperidin-1-ylethyl]-2-phenylacetamide;hydrochloride
CID 52984684
N-[(2R)-2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-2-(3-methylphenoxy)acetamide
CID 35341646
N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(2-methylphenoxy)acetamide
CID 18111378

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(azepan-1-yl)-2-(2-chlorophenyl)ethyl]-2-(2,3-dimethylphenoxy)acetamide?
The IUPAC name of N-[(2R)-2-(azepan-1-yl)-2-(2-chlorophenyl)ethyl]-2-(2,3-dimethylphenoxy)acetamide (CID 35043945) is N-[(2R)-2-(azepan-1-yl)-2-(2-chlorophenyl)ethyl]-2-(2,3-dimethylphenoxy)acetamide.
What is the SMILES notation for N-[(2R)-2-(azepan-1-yl)-2-(2-chlorophenyl)ethyl]-2-(2,3-dimethylphenoxy)acetamide?
The canonical SMILES for N-[(2R)-2-(azepan-1-yl)-2-(2-chlorophenyl)ethyl]-2-(2,3-dimethylphenoxy)acetamide is Cc1cccc(OCC(=O)NC[C@@H](c2ccccc2Cl)N2CCCCCC2)c1C.
What is the InChIKey of N-[(2R)-2-(azepan-1-yl)-2-(2-chlorophenyl)ethyl]-2-(2,3-dimethylphenoxy)acetamide?
The InChIKey is DOOPKWSASHHIHM-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H31ClN2O2/c1-18-10-9-13-23(19(18)2)29-17-24(28)26-16-22(20-11-5-6-12-21(20)25)27-14-7-3-4-8-15-27/h5-6,9-13,22H,3-4,7-8,14-17H2,1-2H3,(H,26,28)/t22-/m0/s1.
What are the key properties of N-[(2R)-2-(azepan-1-yl)-2-(2-chlorophenyl)ethyl]-2-(2,3-dimethylphenoxy)acetamide?
N-[(2R)-2-(azepan-1-yl)-2-(2-chlorophenyl)ethyl]-2-(2,3-dimethylphenoxy)acetamide has a molecular weight of 414.98 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(azepan-1-yl)-2-(2-chlorophenyl)ethyl]-2-(2,3-dimethylphenoxy)acetamide is sourced from PubChem (CID 35043945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).