3-[(2R)-2-methyl-5-oxo-1,4-diazepan-1-yl]-N-(4-methylphenyl)-3-oxopropanamide

C16H21N3O3 — CID 95188772

IUPAC3-[(2R)-2-methyl-5-oxo-1,4-diazepan-1-yl]-N-(4-methylphenyl)-3-oxopropanamide
SMILESCc1ccc(NC(=O)CC(=O)N2CCC(=O)NC[C@H]2C)cc1
InChIInChI=1S/C16H21N3O3/c1-11-3-5-13(6-4-11)18-15(21)9-16(22)19-8-7-14(20)17-10-12(19)2/h3-6,12H,7-10H2,1-2H3,(H,17,20)(H,18,21)/t12-/m1/s1
InChIKeyMFOIQVLVSPFJQX-GFCCVEGCSA-N
MW303.36 g/mol
LogP1.06
Rot. Bonds3

About 3-[(2R)-2-methyl-5-oxo-1,4-diazepan-1-yl]-N-(4-methylphenyl)-3-oxopropanamide

3-[(2R)-2-methyl-5-oxo-1,4-diazepan-1-yl]-N-(4-methylphenyl)-3-oxopropanamide (PubChem CID 95188772) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 3-[(2R)-2-methyl-5-oxo-1,4-diazepan-1-yl]-N-(4-methylphenyl)-3-oxopropanamide.

Molecular Properties

Compound Name3-[(2R)-2-methyl-5-oxo-1,4-diazepan-1-yl]-N-(4-methylphenyl)-3-oxopropanamide
PubChem CID95188772
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name3-[(2R)-2-methyl-5-oxo-1,4-diazepan-1-yl]-N-(4-methylphenyl)-3-oxopropanamide
SMILESCc1ccc(NC(=O)CC(=O)N2CCC(=O)NC[C@H]2C)cc1
InChIInChI=1S/C16H21N3O3/c1-11-3-5-13(6-4-11)18-15(21)9-16(22)19-8-7-14(20)17-10-12(19)2/h3-6,12H,7-10H2,1-2H3,(H,17,20)(H,18,21)/t12-/m1/s1
InChIKeyMFOIQVLVSPFJQX-GFCCVEGCSA-N
XLogP1.06
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-[(2R)-2-methyl-5-oxo-1,4-diazepan-1-yl]-N-(4-methylphenyl)-3-oxopropanamide 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'-(4-methylphenyl)-N-(6-oxopiperidin-3-yl)oxamide
CID 62734491
3-(2,3-dihydroindol-1-yl)-N-(4-methylphenyl)-3-oxopropanamide
CID 108953092
2-(2,5-dimethylpiperazin-1-yl)-N-(4-methylphenyl)acetamide
CID 64980300
2-(3,5-dimethylpiperazin-1-yl)-N-(4-methylphenyl)acetamide
CID 63874471
1-[3-(3-methoxyquinoxalin-2-yl)propanoyl]-2-methyl-1,4-diazepan-5-one
CID 91837017
3-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-N-(4-methylphenyl)-3-oxopropanamide
CID 166063251
2-[methyl-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]amino]-N-(4-methylphenyl)acetamide
CID 8729509
2-(2,6-dimethyl-3,5-dioxothiomorpholin-4-yl)-N-(4-methylphenyl)acetamide
CID 3272624
2-[4-(azetidin-3-yl)piperazin-1-yl]-N-(4-methylphenyl)acetamide
CID 66201797
2-[1-[2-(4-benzylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]-N-(4-methylphenyl)acetamide
CID 16653918
2-(cyclopropylmethylamino)-N-(4-methylphenyl)acetamide
CID 28566911
N-(4-methylphenyl)-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 22194960

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-methyl-5-oxo-1,4-diazepan-1-yl]-N-(4-methylphenyl)-3-oxopropanamide?
The IUPAC name of 3-[(2R)-2-methyl-5-oxo-1,4-diazepan-1-yl]-N-(4-methylphenyl)-3-oxopropanamide (CID 95188772) is 3-[(2R)-2-methyl-5-oxo-1,4-diazepan-1-yl]-N-(4-methylphenyl)-3-oxopropanamide.
What is the SMILES notation for 3-[(2R)-2-methyl-5-oxo-1,4-diazepan-1-yl]-N-(4-methylphenyl)-3-oxopropanamide?
The canonical SMILES for 3-[(2R)-2-methyl-5-oxo-1,4-diazepan-1-yl]-N-(4-methylphenyl)-3-oxopropanamide is Cc1ccc(NC(=O)CC(=O)N2CCC(=O)NC[C@H]2C)cc1.
What is the InChIKey of 3-[(2R)-2-methyl-5-oxo-1,4-diazepan-1-yl]-N-(4-methylphenyl)-3-oxopropanamide?
The InChIKey is MFOIQVLVSPFJQX-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-11-3-5-13(6-4-11)18-15(21)9-16(22)19-8-7-14(20)17-10-12(19)2/h3-6,12H,7-10H2,1-2H3,(H,17,20)(H,18,21)/t12-/m1/s1.
What are the key properties of 3-[(2R)-2-methyl-5-oxo-1,4-diazepan-1-yl]-N-(4-methylphenyl)-3-oxopropanamide?
3-[(2R)-2-methyl-5-oxo-1,4-diazepan-1-yl]-N-(4-methylphenyl)-3-oxopropanamide has a molecular weight of 303.36 g/mol, XLogP of 1.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-methyl-5-oxo-1,4-diazepan-1-yl]-N-(4-methylphenyl)-3-oxopropanamide is sourced from PubChem (CID 95188772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).