2-oxo-2-(4-prop-2-enyl-1,4-diazepan-1-yl)-N-[1-(4-pyridin-4-ylphenyl)ethyl]acetamide

C23H28N4O2 — CID 167983630

IUPAC2-oxo-2-(4-prop-2-enyl-1,4-diazepan-1-yl)-N-[1-(4-pyridin-4-ylphenyl)ethyl]acetamide
SMILESC=CCN1CCCN(C(=O)C(=O)NC(C)c2ccc(-c3ccncc3)cc2)CC1
InChIInChI=1S/C23H28N4O2/c1-3-13-26-14-4-15-27(17-16-26)23(29)22(28)25-18(2)19-5-7-20(8-6-19)21-9-11-24-12-10-21/h3,5-12,18H,1,4,13-17H2,2H3,(H,25,28)
InChIKeyAPGAORVUFRWIGE-UHFFFAOYSA-N
MW392.50 g/mol
LogP2.65
Rot. Bonds5

About 2-oxo-2-(4-prop-2-enyl-1,4-diazepan-1-yl)-N-[1-(4-pyridin-4-ylphenyl)ethyl]acetamide

2-oxo-2-(4-prop-2-enyl-1,4-diazepan-1-yl)-N-[1-(4-pyridin-4-ylphenyl)ethyl]acetamide (PubChem CID 167983630) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is 2-oxo-2-(4-prop-2-enyl-1,4-diazepan-1-yl)-N-[1-(4-pyridin-4-ylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-oxo-2-(4-prop-2-enyl-1,4-diazepan-1-yl)-N-[1-(4-pyridin-4-ylphenyl)ethyl]acetamide
PubChem CID167983630
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC Name2-oxo-2-(4-prop-2-enyl-1,4-diazepan-1-yl)-N-[1-(4-pyridin-4-ylphenyl)ethyl]acetamide
SMILESC=CCN1CCCN(C(=O)C(=O)NC(C)c2ccc(-c3ccncc3)cc2)CC1
InChIInChI=1S/C23H28N4O2/c1-3-13-26-14-4-15-27(17-16-26)23(29)22(28)25-18(2)19-5-7-20(8-6-19)21-9-11-24-12-10-21/h3,5-12,18H,1,4,13-17H2,2H3,(H,25,28)
InChIKeyAPGAORVUFRWIGE-UHFFFAOYSA-N
XLogP2.65
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-oxo-2-(4-prop-2-enyl-1,4-diazepan-1-yl)-N-[1-(4-pyridin-4-ylphenyl)ethyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1-phenylethyl)-4-prop-2-enylpiperazine-1-carboxamide
CID 113103532
1-(2-oxo-2-piperidin-1-ylethyl)-3-[1-(4-pyridin-4-ylphenyl)ethyl]urea
CID 155949521
N-[1-(4-ethylphenyl)ethyl]-2-oxo-2-pyrrolidin-1-ylacetamide
CID 108510968
2-(methylamino)-N-[1-(4-pyridin-4-ylphenyl)ethyl]acetamide
CID 120704833
2-oxo-N-(1-phenylethyl)-2-piperidin-1-ylacetamide
CID 108507850
N-[1-(4-ethylphenyl)ethyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoacetamide
CID 108510982
2-(4-acetylpiperazin-1-yl)-N-[1-(4-ethylphenyl)ethyl]-2-oxoacetamide
CID 108508281
2-(4-acetylpiperazin-1-yl)-N-[(1R)-1-(4-phenylphenyl)ethyl]acetamide
CID 40813283
4-ethyl-N-[1-(4-pyrimidin-5-ylphenyl)ethyl]piperazine-1-carboxamide
CID 71867499
4-(cyclopropanecarbonyl)-N-[(1S)-1-pyridin-4-ylethyl]-1,4-diazepane-1-carboxamide
CID 99596800
2-oxo-N-propan-2-yl-2-[4-[(E)-3-pyridin-4-ylprop-2-enoyl]piperazin-1-yl]acetamide
CID 60541252
(1-ethylpyrazol-3-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
CID 95749809

Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-(4-prop-2-enyl-1,4-diazepan-1-yl)-N-[1-(4-pyridin-4-ylphenyl)ethyl]acetamide?
The IUPAC name of 2-oxo-2-(4-prop-2-enyl-1,4-diazepan-1-yl)-N-[1-(4-pyridin-4-ylphenyl)ethyl]acetamide (CID 167983630) is 2-oxo-2-(4-prop-2-enyl-1,4-diazepan-1-yl)-N-[1-(4-pyridin-4-ylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-oxo-2-(4-prop-2-enyl-1,4-diazepan-1-yl)-N-[1-(4-pyridin-4-ylphenyl)ethyl]acetamide?
The canonical SMILES for 2-oxo-2-(4-prop-2-enyl-1,4-diazepan-1-yl)-N-[1-(4-pyridin-4-ylphenyl)ethyl]acetamide is C=CCN1CCCN(C(=O)C(=O)NC(C)c2ccc(-c3ccncc3)cc2)CC1.
What is the InChIKey of 2-oxo-2-(4-prop-2-enyl-1,4-diazepan-1-yl)-N-[1-(4-pyridin-4-ylphenyl)ethyl]acetamide?
The InChIKey is APGAORVUFRWIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2/c1-3-13-26-14-4-15-27(17-16-26)23(29)22(28)25-18(2)19-5-7-20(8-6-19)21-9-11-24-12-10-21/h3,5-12,18H,1,4,13-17H2,2H3,(H,25,28).
What are the key properties of 2-oxo-2-(4-prop-2-enyl-1,4-diazepan-1-yl)-N-[1-(4-pyridin-4-ylphenyl)ethyl]acetamide?
2-oxo-2-(4-prop-2-enyl-1,4-diazepan-1-yl)-N-[1-(4-pyridin-4-ylphenyl)ethyl]acetamide has a molecular weight of 392.50 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-(4-prop-2-enyl-1,4-diazepan-1-yl)-N-[1-(4-pyridin-4-ylphenyl)ethyl]acetamide is sourced from PubChem (CID 167983630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).