N-[(2S)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-3-ethoxybenzamide

C24H32N2O2 — CID 34954508

IUPACN-[(2S)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-3-ethoxybenzamide
SMILESCCOc1cccc(C(=O)NC[C@H](c2ccc(C)cc2)N2CCCCCC2)c1
InChIInChI=1S/C24H32N2O2/c1-3-28-22-10-8-9-21(17-22)24(27)25-18-23(20-13-11-19(2)12-14-20)26-15-6-4-5-7-16-26/h8-14,17,23H,3-7,15-16,18H2,1-2H3,(H,25,27)/t23-/m1/s1
InChIKeyXQIKDEKJJTVCNR-HSZRJFAPSA-N
MW380.53 g/mol
LogP4.74
Rot. Bonds7

About N-[(2S)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-3-ethoxybenzamide

N-[(2S)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-3-ethoxybenzamide (PubChem CID 34954508) has the molecular formula C24H32N2O2 and a molecular weight of 380.53 g/mol. Its IUPAC name is N-[(2S)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-3-ethoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-3-ethoxybenzamide
PubChem CID34954508
Molecular FormulaC24H32N2O2
Molecular Weight380.53 g/mol
Exact Mass380.25
IUPAC NameN-[(2S)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-3-ethoxybenzamide
SMILESCCOc1cccc(C(=O)NC[C@H](c2ccc(C)cc2)N2CCCCCC2)c1
InChIInChI=1S/C24H32N2O2/c1-3-28-22-10-8-9-21(17-22)24(27)25-18-23(20-13-11-19(2)12-14-20)26-15-6-4-5-7-16-26/h8-14,17,23H,3-7,15-16,18H2,1-2H3,(H,25,27)/t23-/m1/s1
InChIKeyXQIKDEKJJTVCNR-HSZRJFAPSA-N
XLogP4.74
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(4-methylphenyl)-2-piperidin-1-ylethyl]-3-propoxybenzamide
CID 17012220
N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3-propoxybenzamide
CID 43842968
N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3-propoxybenzamide;hydrochloride
CID 52985153
3-ethoxy-N-[(2R)-2-(4-ethylphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 35672261
3-methoxy-N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 35133193
N-[2-(4-ethoxyphenyl)-2-piperidin-1-ylethyl]-4-methylbenzamide
CID 112503883
3-methyl-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 43842823
3-ethoxy-N-(2-piperidin-1-yl-2-thiophen-2-ylethyl)benzamide
CID 43843143
3-chloro-N-[2-(4-methylphenyl)-2-piperidin-1-ylethyl]benzamide
CID 17011556
N-[(2R)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 35180369
3-methyl-N-(2-phenyl-2-piperidin-1-ylethyl)benzamide
CID 45155327
3-methoxy-N-[(2S)-2-(4-methylphenyl)-2-morpholin-4-ylethyl]benzamide
CID 31460638

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-3-ethoxybenzamide?
The IUPAC name of N-[(2S)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-3-ethoxybenzamide (CID 34954508) is N-[(2S)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-3-ethoxybenzamide.
What is the SMILES notation for N-[(2S)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-3-ethoxybenzamide?
The canonical SMILES for N-[(2S)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-3-ethoxybenzamide is CCOc1cccc(C(=O)NC[C@H](c2ccc(C)cc2)N2CCCCCC2)c1.
What is the InChIKey of N-[(2S)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-3-ethoxybenzamide?
The InChIKey is XQIKDEKJJTVCNR-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H32N2O2/c1-3-28-22-10-8-9-21(17-22)24(27)25-18-23(20-13-11-19(2)12-14-20)26-15-6-4-5-7-16-26/h8-14,17,23H,3-7,15-16,18H2,1-2H3,(H,25,27)/t23-/m1/s1.
What are the key properties of N-[(2S)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-3-ethoxybenzamide?
N-[(2S)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-3-ethoxybenzamide has a molecular weight of 380.53 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-3-ethoxybenzamide is sourced from PubChem (CID 34954508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).