(2S)-N-(4-acetylphenyl)-2-[(4R)-4-[benzyl(methyl)amino]azepan-1-yl]propanamide

C25H33N3O2 — CID 100868482

IUPAC(2S)-N-(4-acetylphenyl)-2-[(4R)-4-[benzyl(methyl)amino]azepan-1-yl]propanamide
SMILESCC(=O)c1ccc(NC(=O)[C@H](C)N2CCC[C@@H](N(C)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C25H33N3O2/c1-19(25(30)26-23-13-11-22(12-14-23)20(2)29)28-16-7-10-24(15-17-28)27(3)18-21-8-5-4-6-9-21/h4-6,8-9,11-14,19,24H,7,10,15-18H2,1-3H3,(H,26,30)/t19-,24+/m0/s1
InChIKeySUTCPEASIKLNNV-YADARESESA-N
MW407.56 g/mol
LogP4.20
Rot. Bonds7

About (2S)-N-(4-acetylphenyl)-2-[(4R)-4-[benzyl(methyl)amino]azepan-1-yl]propanamide

(2S)-N-(4-acetylphenyl)-2-[(4R)-4-[benzyl(methyl)amino]azepan-1-yl]propanamide (PubChem CID 100868482) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is (2S)-N-(4-acetylphenyl)-2-[(4R)-4-[benzyl(methyl)amino]azepan-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(4-acetylphenyl)-2-[(4R)-4-[benzyl(methyl)amino]azepan-1-yl]propanamide
PubChem CID100868482
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC Name(2S)-N-(4-acetylphenyl)-2-[(4R)-4-[benzyl(methyl)amino]azepan-1-yl]propanamide
SMILESCC(=O)c1ccc(NC(=O)[C@H](C)N2CCC[C@@H](N(C)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C25H33N3O2/c1-19(25(30)26-23-13-11-22(12-14-23)20(2)29)28-16-7-10-24(15-17-28)27(3)18-21-8-5-4-6-9-21/h4-6,8-9,11-14,19,24H,7,10,15-18H2,1-3H3,(H,26,30)/t19-,24+/m0/s1
InChIKeySUTCPEASIKLNNV-YADARESESA-N
XLogP4.20
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-acetylphenyl)-2-[4-[benzyl(methyl)amino]azepan-1-yl]propanamide
CID 71844271
N-(4-acetylphenyl)-2-(3-methylpiperidin-1-yl)propanamide
CID 4825469
N-(3-acetylphenyl)-2-(4-benzylpiperidin-1-yl)propanamide
CID 84868889
N-(4-acetylphenyl)-2-[3-(trifluoromethyl)piperidin-1-yl]propanamide
CID 17411208
N-phenyl-2-piperidin-1-ylpropanamide
CID 4788909
(3S)-N,N-dimethyl-1-[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl]piperidine-3-carboxamide
CID 52512705
(3R)-N,N-dimethyl-1-[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl]piperidine-3-carboxamide
CID 100852973
(2R)-N-(4-acetylphenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propanamide
CID 7831719
(2R)-2-(4-benzylpiperidin-1-yl)-N-(4-cyanophenyl)propanamide
CID 2654181
1-(1-anilino-1-oxopropan-2-yl)-N-phenylpiperidine-4-carboxamide
CID 46615473
(2R)-N-phenyl-2-(4-phenylpiperidin-1-yl)propanamide
CID 125483089
2-[4-(cyclopropylmethylamino)piperidin-1-yl]-N-phenylpropanamide;hydrochloride
CID 119926842

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-acetylphenyl)-2-[(4R)-4-[benzyl(methyl)amino]azepan-1-yl]propanamide?
The IUPAC name of (2S)-N-(4-acetylphenyl)-2-[(4R)-4-[benzyl(methyl)amino]azepan-1-yl]propanamide (CID 100868482) is (2S)-N-(4-acetylphenyl)-2-[(4R)-4-[benzyl(methyl)amino]azepan-1-yl]propanamide.
What is the SMILES notation for (2S)-N-(4-acetylphenyl)-2-[(4R)-4-[benzyl(methyl)amino]azepan-1-yl]propanamide?
The canonical SMILES for (2S)-N-(4-acetylphenyl)-2-[(4R)-4-[benzyl(methyl)amino]azepan-1-yl]propanamide is CC(=O)c1ccc(NC(=O)[C@H](C)N2CCC[C@@H](N(C)Cc3ccccc3)CC2)cc1.
What is the InChIKey of (2S)-N-(4-acetylphenyl)-2-[(4R)-4-[benzyl(methyl)amino]azepan-1-yl]propanamide?
The InChIKey is SUTCPEASIKLNNV-YADARESESA-N. The full InChI is InChI=1S/C25H33N3O2/c1-19(25(30)26-23-13-11-22(12-14-23)20(2)29)28-16-7-10-24(15-17-28)27(3)18-21-8-5-4-6-9-21/h4-6,8-9,11-14,19,24H,7,10,15-18H2,1-3H3,(H,26,30)/t19-,24+/m0/s1.
What are the key properties of (2S)-N-(4-acetylphenyl)-2-[(4R)-4-[benzyl(methyl)amino]azepan-1-yl]propanamide?
(2S)-N-(4-acetylphenyl)-2-[(4R)-4-[benzyl(methyl)amino]azepan-1-yl]propanamide has a molecular weight of 407.56 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-acetylphenyl)-2-[(4R)-4-[benzyl(methyl)amino]azepan-1-yl]propanamide is sourced from PubChem (CID 100868482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).