(4S)-N-[(1S)-3-(dimethylamino)-3-oxo-1-phenylpropyl]-4-methylazepane-1-carboxamide

C19H29N3O2 — CID 97023611

IUPAC(4S)-N-[(1S)-3-(dimethylamino)-3-oxo-1-phenylpropyl]-4-methylazepane-1-carboxamide
SMILESC[C@H]1CCCN(C(=O)N[C@@H](CC(=O)N(C)C)c2ccccc2)CC1
InChIInChI=1S/C19H29N3O2/c1-15-8-7-12-22(13-11-15)19(24)20-17(14-18(23)21(2)3)16-9-5-4-6-10-16/h4-6,9-10,15,17H,7-8,11-14H2,1-3H3,(H,20,24)/t15-,17-/m0/s1
InChIKeyITONZYTWRFVAMX-RDJZCZTQSA-N
MW331.46 g/mol
LogP3.04
Rot. Bonds4

About (4S)-N-[(1S)-3-(dimethylamino)-3-oxo-1-phenylpropyl]-4-methylazepane-1-carboxamide

(4S)-N-[(1S)-3-(dimethylamino)-3-oxo-1-phenylpropyl]-4-methylazepane-1-carboxamide (PubChem CID 97023611) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is (4S)-N-[(1S)-3-(dimethylamino)-3-oxo-1-phenylpropyl]-4-methylazepane-1-carboxamide.

Molecular Properties

Compound Name(4S)-N-[(1S)-3-(dimethylamino)-3-oxo-1-phenylpropyl]-4-methylazepane-1-carboxamide
PubChem CID97023611
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name(4S)-N-[(1S)-3-(dimethylamino)-3-oxo-1-phenylpropyl]-4-methylazepane-1-carboxamide
SMILESC[C@H]1CCCN(C(=O)N[C@@H](CC(=O)N(C)C)c2ccccc2)CC1
InChIInChI=1S/C19H29N3O2/c1-15-8-7-12-22(13-11-15)19(24)20-17(14-18(23)21(2)3)16-9-5-4-6-10-16/h4-6,9-10,15,17H,7-8,11-14H2,1-3H3,(H,20,24)/t15-,17-/m0/s1
InChIKeyITONZYTWRFVAMX-RDJZCZTQSA-N
XLogP3.04
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(1,2-diphenylethyl)-3-methylpyrrolidine-1-carboxamide
CID 86880551
N-(2-hydroxy-1-phenylethyl)azepane-1-carboxamide
CID 112729485
N-[(1R)-3-(dimethylamino)-3-oxo-1-phenylpropyl]benzamide
CID 40591318
(3R)-1-(1-phenylpropylcarbamoyl)piperidine-3-carboxylic acid
CID 81120555
3-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-3-phenylpropanoic acid
CID 115965790
N,N-dimethyl-3-[[2-(methylamino)acetyl]amino]-3-phenylpropanamide
CID 142268155
4-[(4-methylazepane-1-carbonyl)amino]-5-phenylpentanoic acid
CID 122027118
N-[1-(dimethylamino)-3-phenylpropan-2-yl]-3-methylpiperidine-1-carboxamide
CID 60547159
N-(1-phenylethyl)pyrrolidine-1-carboxamide
CID 108987850
4-phenyl-4-(pyrrolidine-1-carbonylamino)butanoic acid
CID 61186751
N-[cyclopentyl(phenyl)methyl]-3-methylpyrrolidine-1-carboxamide
CID 86880652
(3S)-3-[(dimethylamino)methyl]-N-[(1S)-3-methyl-1-phenylbutyl]pyrrolidine-1-carboxamide
CID 99625620

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[(1S)-3-(dimethylamino)-3-oxo-1-phenylpropyl]-4-methylazepane-1-carboxamide?
The IUPAC name of (4S)-N-[(1S)-3-(dimethylamino)-3-oxo-1-phenylpropyl]-4-methylazepane-1-carboxamide (CID 97023611) is (4S)-N-[(1S)-3-(dimethylamino)-3-oxo-1-phenylpropyl]-4-methylazepane-1-carboxamide.
What is the SMILES notation for (4S)-N-[(1S)-3-(dimethylamino)-3-oxo-1-phenylpropyl]-4-methylazepane-1-carboxamide?
The canonical SMILES for (4S)-N-[(1S)-3-(dimethylamino)-3-oxo-1-phenylpropyl]-4-methylazepane-1-carboxamide is C[C@H]1CCCN(C(=O)N[C@@H](CC(=O)N(C)C)c2ccccc2)CC1.
What is the InChIKey of (4S)-N-[(1S)-3-(dimethylamino)-3-oxo-1-phenylpropyl]-4-methylazepane-1-carboxamide?
The InChIKey is ITONZYTWRFVAMX-RDJZCZTQSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-15-8-7-12-22(13-11-15)19(24)20-17(14-18(23)21(2)3)16-9-5-4-6-10-16/h4-6,9-10,15,17H,7-8,11-14H2,1-3H3,(H,20,24)/t15-,17-/m0/s1.
What are the key properties of (4S)-N-[(1S)-3-(dimethylamino)-3-oxo-1-phenylpropyl]-4-methylazepane-1-carboxamide?
(4S)-N-[(1S)-3-(dimethylamino)-3-oxo-1-phenylpropyl]-4-methylazepane-1-carboxamide has a molecular weight of 331.46 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[(1S)-3-(dimethylamino)-3-oxo-1-phenylpropyl]-4-methylazepane-1-carboxamide is sourced from PubChem (CID 97023611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).