1-[(2-chloro-4-methylphenyl)methyl]-3-cyclopropyl-1,4-diazepane-2,5-dione

C16H19ClN2O2 — CID 106870478

IUPAC1-[(2-chloro-4-methylphenyl)methyl]-3-cyclopropyl-1,4-diazepane-2,5-dione
SMILESCc1ccc(CN2CCC(=O)NC(C3CC3)C2=O)c(Cl)c1
InChIInChI=1S/C16H19ClN2O2/c1-10-2-3-12(13(17)8-10)9-19-7-6-14(20)18-15(16(19)21)11-4-5-11/h2-3,8,11,15H,4-7,9H2,1H3,(H,18,20)
InChIKeyHXOHUBYAJKDHRN-UHFFFAOYSA-N
MW306.79 g/mol
LogP2.28
Rot. Bonds3

About 1-[(2-chloro-4-methylphenyl)methyl]-3-cyclopropyl-1,4-diazepane-2,5-dione

1-[(2-chloro-4-methylphenyl)methyl]-3-cyclopropyl-1,4-diazepane-2,5-dione (PubChem CID 106870478) has the molecular formula C16H19ClN2O2 and a molecular weight of 306.79 g/mol. Its IUPAC name is 1-[(2-chloro-4-methylphenyl)methyl]-3-cyclopropyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-[(2-chloro-4-methylphenyl)methyl]-3-cyclopropyl-1,4-diazepane-2,5-dione
PubChem CID106870478
Molecular FormulaC16H19ClN2O2
Molecular Weight306.79 g/mol
Exact Mass306.11
IUPAC Name1-[(2-chloro-4-methylphenyl)methyl]-3-cyclopropyl-1,4-diazepane-2,5-dione
SMILESCc1ccc(CN2CCC(=O)NC(C3CC3)C2=O)c(Cl)c1
InChIInChI=1S/C16H19ClN2O2/c1-10-2-3-12(13(17)8-10)9-19-7-6-14(20)18-15(16(19)21)11-4-5-11/h2-3,8,11,15H,4-7,9H2,1H3,(H,18,20)
InChIKeyHXOHUBYAJKDHRN-UHFFFAOYSA-N
XLogP2.28
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(2-chloro-4-methylphenyl)methyl]-3-cyclopropyl-1,4-diazepane-2,5-dione 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

3-cyclopropyl-1-[(2-ethylphenyl)methyl]-1,4-diazepane-2,5-dione
CID 64973634
3-cyclopropyl-1-[(3,5-dimethylphenyl)methyl]-1,4-diazepane-2,5-dione
CID 64882673
3-cyclopropyl-1-[(4-fluorophenyl)methyl]-1,4-diazepane-2,5-dione
CID 64882286
3-cyclopropyl-1-[(2,5-dimethylphenyl)methyl]piperazine-2,5-dione
CID 64879445
1-[(2,5-dimethylphenyl)methyl]-3-methyl-1,4-diazepane-2,5-dione
CID 64884536
3-cyclopropyl-1-[(5-ethylthiophen-2-yl)methyl]-1,4-diazepane-2,5-dione
CID 64883838
1-[2-(4-chlorophenyl)ethyl]-3-cyclopropyl-1,4-diazepane-2,5-dione
CID 64964547
1-(3-chloro-4-methylphenyl)-3-cyclopropyl-1,4-diazepane-2,5-dione
CID 64961674
1-[(3-bromo-5-fluorophenyl)methyl]-3-cyclopropyl-1,4-diazepane-2,5-dione
CID 79697963
1-[(2-chlorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-2,5-dione
CID 64882159
1-[(2-chloro-4-methylphenyl)methyl]-3-piperidin-4-ylimidazolidin-2-one
CID 106869368
3-cyclopropyl-1-(pyridazin-3-ylmethyl)-1,4-diazepane-2,5-dione
CID 106897973

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-methylphenyl)methyl]-3-cyclopropyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-[(2-chloro-4-methylphenyl)methyl]-3-cyclopropyl-1,4-diazepane-2,5-dione (CID 106870478) is 1-[(2-chloro-4-methylphenyl)methyl]-3-cyclopropyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-[(2-chloro-4-methylphenyl)methyl]-3-cyclopropyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-[(2-chloro-4-methylphenyl)methyl]-3-cyclopropyl-1,4-diazepane-2,5-dione is Cc1ccc(CN2CCC(=O)NC(C3CC3)C2=O)c(Cl)c1.
What is the InChIKey of 1-[(2-chloro-4-methylphenyl)methyl]-3-cyclopropyl-1,4-diazepane-2,5-dione?
The InChIKey is HXOHUBYAJKDHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O2/c1-10-2-3-12(13(17)8-10)9-19-7-6-14(20)18-15(16(19)21)11-4-5-11/h2-3,8,11,15H,4-7,9H2,1H3,(H,18,20).
What are the key properties of 1-[(2-chloro-4-methylphenyl)methyl]-3-cyclopropyl-1,4-diazepane-2,5-dione?
1-[(2-chloro-4-methylphenyl)methyl]-3-cyclopropyl-1,4-diazepane-2,5-dione has a molecular weight of 306.79 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-methylphenyl)methyl]-3-cyclopropyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 106870478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).