1-[2-(4-chlorophenyl)ethyl]-3-cyclopropyl-1,4-diazepane-2,5-dione

C16H19ClN2O2 — CID 64964547

IUPAC1-[2-(4-chlorophenyl)ethyl]-3-cyclopropyl-1,4-diazepane-2,5-dione
SMILESO=C1CCN(CCc2ccc(Cl)cc2)C(=O)C(C2CC2)N1
InChIInChI=1S/C16H19ClN2O2/c17-13-5-1-11(2-6-13)7-9-19-10-8-14(20)18-15(16(19)21)12-3-4-12/h1-2,5-6,12,15H,3-4,7-10H2,(H,18,20)
InChIKeyHQFHVPBXISCYQU-UHFFFAOYSA-N
MW306.79 g/mol
LogP2.01
Rot. Bonds4

About 1-[2-(4-chlorophenyl)ethyl]-3-cyclopropyl-1,4-diazepane-2,5-dione

1-[2-(4-chlorophenyl)ethyl]-3-cyclopropyl-1,4-diazepane-2,5-dione (PubChem CID 64964547) has the molecular formula C16H19ClN2O2 and a molecular weight of 306.79 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)ethyl]-3-cyclopropyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)ethyl]-3-cyclopropyl-1,4-diazepane-2,5-dione
PubChem CID64964547
Molecular FormulaC16H19ClN2O2
Molecular Weight306.79 g/mol
Exact Mass306.11
IUPAC Name1-[2-(4-chlorophenyl)ethyl]-3-cyclopropyl-1,4-diazepane-2,5-dione
SMILESO=C1CCN(CCc2ccc(Cl)cc2)C(=O)C(C2CC2)N1
InChIInChI=1S/C16H19ClN2O2/c17-13-5-1-11(2-6-13)7-9-19-10-8-14(20)18-15(16(19)21)12-3-4-12/h1-2,5-6,12,15H,3-4,7-10H2,(H,18,20)
InChIKeyHQFHVPBXISCYQU-UHFFFAOYSA-N
XLogP2.01
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-cyclopropyl-1-[(4-fluorophenyl)methyl]-1,4-diazepane-2,5-dione
CID 64882286
3-cyclopropyl-1-[2-(4-fluorophenyl)ethyl]piperazine-2,5-dione
CID 64957044
3-cyclopropyl-1-(3-methylsulfanylpropyl)-1,4-diazepane-2,5-dione
CID 64972038
3-cyclopropyl-1-(4-propylphenyl)-1,4-diazepane-2,5-dione
CID 64960791
3-cyclohexyl-1-propyl-1,4-diazepane-2,5-dione
CID 64883054
3-cyclopropyl-1-[(3,5-dimethylphenyl)methyl]-1,4-diazepane-2,5-dione
CID 64882673
3-cyclopropyl-1-[(2-ethylphenyl)methyl]-1,4-diazepane-2,5-dione
CID 64973634
3-cyclohexyl-1-(3-fluoropropyl)-1,4-diazepane-2,5-dione
CID 81110439
3-cyclopropyl-1-[(1-methylcyclopentyl)methyl]-1,4-diazepane-2,5-dione
CID 64971130
3-cyclopropyl-1-(2-thiophen-3-ylethyl)piperazine-2,5-dione
CID 64879439
3-butan-2-yl-1-[(4-chlorophenyl)methyl]-1,4-diazepane-2,5-dione
CID 64883147
3-cyclopropyl-1-[(5-ethylthiophen-2-yl)methyl]-1,4-diazepane-2,5-dione
CID 64883838

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-cyclopropyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-cyclopropyl-1,4-diazepane-2,5-dione (CID 64964547) is 1-[2-(4-chlorophenyl)ethyl]-3-cyclopropyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-[2-(4-chlorophenyl)ethyl]-3-cyclopropyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-[2-(4-chlorophenyl)ethyl]-3-cyclopropyl-1,4-diazepane-2,5-dione is O=C1CCN(CCc2ccc(Cl)cc2)C(=O)C(C2CC2)N1.
What is the InChIKey of 1-[2-(4-chlorophenyl)ethyl]-3-cyclopropyl-1,4-diazepane-2,5-dione?
The InChIKey is HQFHVPBXISCYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O2/c17-13-5-1-11(2-6-13)7-9-19-10-8-14(20)18-15(16(19)21)12-3-4-12/h1-2,5-6,12,15H,3-4,7-10H2,(H,18,20).
What are the key properties of 1-[2-(4-chlorophenyl)ethyl]-3-cyclopropyl-1,4-diazepane-2,5-dione?
1-[2-(4-chlorophenyl)ethyl]-3-cyclopropyl-1,4-diazepane-2,5-dione has a molecular weight of 306.79 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)ethyl]-3-cyclopropyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64964547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).