1-(2-aminoacetyl)-4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one

C23H29N3O2 — CID 110123369

IUPAC1-(2-aminoacetyl)-4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one
SMILESCCN1CCN(C(=O)CN)CC(Cc2ccccc2-c2ccc(C)cc2)C1=O
InChIInChI=1S/C23H29N3O2/c1-3-25-12-13-26(22(27)15-24)16-20(23(25)28)14-19-6-4-5-7-21(19)18-10-8-17(2)9-11-18/h4-11,20H,3,12-16,24H2,1-2H3
InChIKeyYUTXBOFIQIZBPF-UHFFFAOYSA-N
MW379.50 g/mol
LogP2.47
Rot. Bonds5

About 1-(2-aminoacetyl)-4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one

1-(2-aminoacetyl)-4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one (PubChem CID 110123369) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is 1-(2-aminoacetyl)-4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(2-aminoacetyl)-4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one
PubChem CID110123369
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC Name1-(2-aminoacetyl)-4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one
SMILESCCN1CCN(C(=O)CN)CC(Cc2ccccc2-c2ccc(C)cc2)C1=O
InChIInChI=1S/C23H29N3O2/c1-3-25-12-13-26(22(27)15-24)16-20(23(25)28)14-19-6-4-5-7-21(19)18-10-8-17(2)9-11-18/h4-11,20H,3,12-16,24H2,1-2H3
InChIKeyYUTXBOFIQIZBPF-UHFFFAOYSA-N
XLogP2.47
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(6S)-4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1-[2-(4-methyltriazol-1-yl)acetyl]-1,4-diazepan-5-one
CID 92591558
4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1-(piperidine-4-carbonyl)-1,4-diazepan-5-one
CID 132779004
3-[4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-5-oxo-1,4-diazepan-1-yl]propanamide
CID 110091708
4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1-(1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-5-one
CID 110230701
1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4-ethyl-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 110230228
(6R)-6-[(2-phenylphenyl)methyl]-1-propanoyl-4-prop-2-enyl-1,4-diazepan-5-one
CID 92585352
6-[[2-(4-methylphenyl)phenyl]methyl]-1-(1-methylpyrazole-3-carbonyl)-4-propyl-1,4-diazepan-5-one
CID 110230718
4-ethyl-1-[2-(5-methylpyrazol-1-yl)propanoyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 110230235
3-[6-[[2-(4-methylphenyl)phenyl]methyl]-5-oxo-4-propyl-1,4-diazepan-1-yl]propanamide
CID 132778423
(6S)-4-ethyl-6-[(2-phenylphenyl)methyl]-1-(1-propan-2-ylpyrazole-4-carbonyl)-1,4-diazepan-5-one
CID 92591610
(6S)-1-(1-methylimidazole-2-carbonyl)-6-[[2-(4-methylphenyl)phenyl]methyl]-4-propyl-1,4-diazepan-5-one
CID 92587200
1-(2-aminoacetyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 110123368

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoacetyl)-4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one?
The IUPAC name of 1-(2-aminoacetyl)-4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one (CID 110123369) is 1-(2-aminoacetyl)-4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-(2-aminoacetyl)-4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-(2-aminoacetyl)-4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one is CCN1CCN(C(=O)CN)CC(Cc2ccccc2-c2ccc(C)cc2)C1=O.
What is the InChIKey of 1-(2-aminoacetyl)-4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one?
The InChIKey is YUTXBOFIQIZBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2/c1-3-25-12-13-26(22(27)15-24)16-20(23(25)28)14-19-6-4-5-7-21(19)18-10-8-17(2)9-11-18/h4-11,20H,3,12-16,24H2,1-2H3.
What are the key properties of 1-(2-aminoacetyl)-4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one?
1-(2-aminoacetyl)-4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one has a molecular weight of 379.50 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoacetyl)-4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 110123369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).