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

C16H19ClN2O2 — CID 107640186

IUPAC1-(2-chloro-5-methylphenyl)-3-cyclopropyl-3-methyl-1,4-diazepane-2,5-dione
SMILESCc1ccc(Cl)c(N2CCC(=O)NC(C)(C3CC3)C2=O)c1
InChIInChI=1S/C16H19ClN2O2/c1-10-3-6-12(17)13(9-10)19-8-7-14(20)18-16(2,15(19)21)11-4-5-11/h3,6,9,11H,4-5,7-8H2,1-2H3,(H,18,20)
InChIKeyYXULDGMAZPXODO-UHFFFAOYSA-N
MW306.79 g/mol
LogP2.67
Rot. Bonds2

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

1-(2-chloro-5-methylphenyl)-3-cyclopropyl-3-methyl-1,4-diazepane-2,5-dione (PubChem CID 107640186) has the molecular formula C16H19ClN2O2 and a molecular weight of 306.79 g/mol. Its IUPAC name is 1-(2-chloro-5-methylphenyl)-3-cyclopropyl-3-methyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-(2-chloro-5-methylphenyl)-3-cyclopropyl-3-methyl-1,4-diazepane-2,5-dione
PubChem CID107640186
Molecular FormulaC16H19ClN2O2
Molecular Weight306.79 g/mol
Exact Mass306.11
IUPAC Name1-(2-chloro-5-methylphenyl)-3-cyclopropyl-3-methyl-1,4-diazepane-2,5-dione
SMILESCc1ccc(Cl)c(N2CCC(=O)NC(C)(C3CC3)C2=O)c1
InChIInChI=1S/C16H19ClN2O2/c1-10-3-6-12(17)13(9-10)19-8-7-14(20)18-16(2,15(19)21)11-4-5-11/h3,6,9,11H,4-5,7-8H2,1-2H3,(H,18,20)
InChIKeyYXULDGMAZPXODO-UHFFFAOYSA-N
XLogP2.67
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-methylphenyl)-3-cyclopropyl-3-methyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-(2-chloro-5-methylphenyl)-3-cyclopropyl-3-methyl-1,4-diazepane-2,5-dione (CID 107640186) is 1-(2-chloro-5-methylphenyl)-3-cyclopropyl-3-methyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-(2-chloro-5-methylphenyl)-3-cyclopropyl-3-methyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-(2-chloro-5-methylphenyl)-3-cyclopropyl-3-methyl-1,4-diazepane-2,5-dione is Cc1ccc(Cl)c(N2CCC(=O)NC(C)(C3CC3)C2=O)c1.
What is the InChIKey of 1-(2-chloro-5-methylphenyl)-3-cyclopropyl-3-methyl-1,4-diazepane-2,5-dione?
The InChIKey is YXULDGMAZPXODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O2/c1-10-3-6-12(17)13(9-10)19-8-7-14(20)18-16(2,15(19)21)11-4-5-11/h3,6,9,11H,4-5,7-8H2,1-2H3,(H,18,20).
What are the key properties of 1-(2-chloro-5-methylphenyl)-3-cyclopropyl-3-methyl-1,4-diazepane-2,5-dione?
1-(2-chloro-5-methylphenyl)-3-cyclopropyl-3-methyl-1,4-diazepane-2,5-dione has a molecular weight of 306.79 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-methylphenyl)-3-cyclopropyl-3-methyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 107640186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).