1-(2-aminoacetyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one

C23H29N3O2 — CID 110123368

IUPAC1-(2-aminoacetyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
SMILESCCCN1CCN(C(=O)CN)CC(Cc2ccc(-c3ccccc3)cc2)C1=O
InChIInChI=1S/C23H29N3O2/c1-2-12-25-13-14-26(22(27)16-24)17-21(23(25)28)15-18-8-10-20(11-9-18)19-6-4-3-5-7-19/h3-11,21H,2,12-17,24H2,1H3
InChIKeyBXEBAFWXIBAZNJ-UHFFFAOYSA-N
MW379.50 g/mol
LogP2.55
Rot. Bonds6

About 1-(2-aminoacetyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one

1-(2-aminoacetyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one (PubChem CID 110123368) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is 1-(2-aminoacetyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(2-aminoacetyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
PubChem CID110123368
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC Name1-(2-aminoacetyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
SMILESCCCN1CCN(C(=O)CN)CC(Cc2ccc(-c3ccccc3)cc2)C1=O
InChIInChI=1S/C23H29N3O2/c1-2-12-25-13-14-26(22(27)16-24)17-21(23(25)28)15-18-8-10-20(11-9-18)19-6-4-3-5-7-19/h3-11,21H,2,12-17,24H2,1H3
InChIKeyBXEBAFWXIBAZNJ-UHFFFAOYSA-N
XLogP2.55
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(6S)-1-[3-[(2S)-oxolan-2-yl]propanoyl]-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 92586971
(6S)-1-[3-[(2R)-oxolan-2-yl]propanoyl]-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 92586972
1-(5-oxopyrrolidine-2-carbonyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 110229855
4-[(6R)-6-[[4-(3-methylphenyl)phenyl]methyl]-5-oxo-4-propyl-1,4-diazepan-1-yl]-4-oxobutanamide
CID 125015576
1-(1-methylimidazole-2-carbonyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 110229858
1-(6-oxo-1H-pyridazine-3-carbonyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 110229850
(6R)-1-(5-methyl-1H-pyrazole-4-carbonyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 92586977
4-propyl-1-(2-pyrazol-1-ylacetyl)-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110230537
1-(2-aminoacetyl)-4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one
CID 110123369
(6S)-4-ethyl-1-[3-[(2R)-oxolan-2-yl]propanoyl]-6-[(4-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 92591288
1-(2-methylpyrazole-3-carbonyl)-6-[(3-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 110230416
(6S)-1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)-4-propyl-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 136892325

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoacetyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one?
The IUPAC name of 1-(2-aminoacetyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one (CID 110123368) is 1-(2-aminoacetyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one.
What is the SMILES notation for 1-(2-aminoacetyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one?
The canonical SMILES for 1-(2-aminoacetyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one is CCCN1CCN(C(=O)CN)CC(Cc2ccc(-c3ccccc3)cc2)C1=O.
What is the InChIKey of 1-(2-aminoacetyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one?
The InChIKey is BXEBAFWXIBAZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2/c1-2-12-25-13-14-26(22(27)16-24)17-21(23(25)28)15-18-8-10-20(11-9-18)19-6-4-3-5-7-19/h3-11,21H,2,12-17,24H2,1H3.
What are the key properties of 1-(2-aminoacetyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one?
1-(2-aminoacetyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one has a molecular weight of 379.50 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoacetyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one is sourced from PubChem (CID 110123368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).