4-acetyl-N-[(1R)-1-phenylpent-4-enyl]-1,4-diazepane-1-carboxamide

C19H27N3O2 — CID 124611060

IUPAC4-acetyl-N-[(1R)-1-phenylpent-4-enyl]-1,4-diazepane-1-carboxamide
SMILESC=CCC[C@@H](NC(=O)N1CCCN(C(C)=O)CC1)c1ccccc1
InChIInChI=1S/C19H27N3O2/c1-3-4-11-18(17-9-6-5-7-10-17)20-19(24)22-13-8-12-21(14-15-22)16(2)23/h3,5-7,9-10,18H,1,4,8,11-15H2,2H3,(H,20,24)/t18-/m1/s1
InChIKeyGKJAAGLCQHTJTD-GOSISDBHSA-N
MW329.44 g/mol
LogP2.96
Rot. Bonds5

About 4-acetyl-N-[(1R)-1-phenylpent-4-enyl]-1,4-diazepane-1-carboxamide

4-acetyl-N-[(1R)-1-phenylpent-4-enyl]-1,4-diazepane-1-carboxamide (PubChem CID 124611060) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is 4-acetyl-N-[(1R)-1-phenylpent-4-enyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-[(1R)-1-phenylpent-4-enyl]-1,4-diazepane-1-carboxamide
PubChem CID124611060
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name4-acetyl-N-[(1R)-1-phenylpent-4-enyl]-1,4-diazepane-1-carboxamide
SMILESC=CCC[C@@H](NC(=O)N1CCCN(C(C)=O)CC1)c1ccccc1
InChIInChI=1S/C19H27N3O2/c1-3-4-11-18(17-9-6-5-7-10-17)20-19(24)22-13-8-12-21(14-15-22)16(2)23/h3,5-7,9-10,18H,1,4,8,11-15H2,2H3,(H,20,24)/t18-/m1/s1
InChIKeyGKJAAGLCQHTJTD-GOSISDBHSA-N
XLogP2.96
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-phenyl-4-(pyrrolidine-1-carbonylamino)butanoic acid
CID 61186751
(2R,6R)-2-(hydroxymethyl)-6-methyl-N-[(1S)-1-phenylpent-4-enyl]morpholine-4-carboxamide
CID 129400358
N-(2-hydroxy-1-phenylethyl)azepane-1-carboxamide
CID 112729485
N-(1-phenylbutyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
CID 112832051
N-(1-phenylethyl)-4-prop-2-enylpiperazine-1-carboxamide
CID 113103532
N-[(1R)-2-(4-methylpiperazin-1-yl)-1-phenylethyl]pyrrolidine-1-carboxamide
CID 95267786
(2S)-2-(4-acetylpiperazin-1-yl)-N-[(1S)-1-phenylbutyl]propanamide
CID 9276310
N-(1-phenylethyl)pyrrolidine-1-carboxamide
CID 108987850
(3R)-1-(1-phenylpropylcarbamoyl)piperidine-3-carboxylic acid
CID 81120555
N-[(1R)-1-phenyl-2-pyrazol-1-ylethyl]-4-prop-2-enylpiperazine-1-carboxamide
CID 126432931
1-(1,4-dimethyl-6-oxo-3-pyridinyl)-3-(1-phenylpent-4-enyl)urea
CID 75433377
N-(2-cyclobutyl-1-phenylethyl)-3-(1-hydroxyethyl)piperidine-1-carboxamide
CID 110012928

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[(1R)-1-phenylpent-4-enyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-acetyl-N-[(1R)-1-phenylpent-4-enyl]-1,4-diazepane-1-carboxamide (CID 124611060) is 4-acetyl-N-[(1R)-1-phenylpent-4-enyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-acetyl-N-[(1R)-1-phenylpent-4-enyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-acetyl-N-[(1R)-1-phenylpent-4-enyl]-1,4-diazepane-1-carboxamide is C=CCC[C@@H](NC(=O)N1CCCN(C(C)=O)CC1)c1ccccc1.
What is the InChIKey of 4-acetyl-N-[(1R)-1-phenylpent-4-enyl]-1,4-diazepane-1-carboxamide?
The InChIKey is GKJAAGLCQHTJTD-GOSISDBHSA-N. The full InChI is InChI=1S/C19H27N3O2/c1-3-4-11-18(17-9-6-5-7-10-17)20-19(24)22-13-8-12-21(14-15-22)16(2)23/h3,5-7,9-10,18H,1,4,8,11-15H2,2H3,(H,20,24)/t18-/m1/s1.
What are the key properties of 4-acetyl-N-[(1R)-1-phenylpent-4-enyl]-1,4-diazepane-1-carboxamide?
4-acetyl-N-[(1R)-1-phenylpent-4-enyl]-1,4-diazepane-1-carboxamide has a molecular weight of 329.44 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[(1R)-1-phenylpent-4-enyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 124611060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).