1-(4-chlorophenyl)-3-(2-methylpropyl)-1,4-diazepane-2,5-dione

C15H19ClN2O2 — CID 64961189

IUPAC1-(4-chlorophenyl)-3-(2-methylpropyl)-1,4-diazepane-2,5-dione
SMILESCC(C)CC1NC(=O)CCN(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C15H19ClN2O2/c1-10(2)9-13-15(20)18(8-7-14(19)17-13)12-5-3-11(16)4-6-12/h3-6,10,13H,7-9H2,1-2H3,(H,17,19)
InChIKeyBSDIVMBHLINRSK-UHFFFAOYSA-N
MW294.78 g/mol
LogP2.61
Rot. Bonds3

About 1-(4-chlorophenyl)-3-(2-methylpropyl)-1,4-diazepane-2,5-dione

1-(4-chlorophenyl)-3-(2-methylpropyl)-1,4-diazepane-2,5-dione (PubChem CID 64961189) has the molecular formula C15H19ClN2O2 and a molecular weight of 294.78 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(2-methylpropyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(2-methylpropyl)-1,4-diazepane-2,5-dione
PubChem CID64961189
Molecular FormulaC15H19ClN2O2
Molecular Weight294.78 g/mol
Exact Mass294.11
IUPAC Name1-(4-chlorophenyl)-3-(2-methylpropyl)-1,4-diazepane-2,5-dione
SMILESCC(C)CC1NC(=O)CCN(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C15H19ClN2O2/c1-10(2)9-13-15(20)18(8-7-14(19)17-13)12-5-3-11(16)4-6-12/h3-6,10,13H,7-9H2,1-2H3,(H,17,19)
InChIKeyBSDIVMBHLINRSK-UHFFFAOYSA-N
XLogP2.61
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(2-methylpropyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 1-(4-chlorophenyl)-3-(2-methylpropyl)-1,4-diazepane-2,5-dione (CID 64961189) is 1-(4-chlorophenyl)-3-(2-methylpropyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(2-methylpropyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-(4-chlorophenyl)-3-(2-methylpropyl)-1,4-diazepane-2,5-dione is CC(C)CC1NC(=O)CCN(c2ccc(Cl)cc2)C1=O.
What is the InChIKey of 1-(4-chlorophenyl)-3-(2-methylpropyl)-1,4-diazepane-2,5-dione?
The InChIKey is BSDIVMBHLINRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O2/c1-10(2)9-13-15(20)18(8-7-14(19)17-13)12-5-3-11(16)4-6-12/h3-6,10,13H,7-9H2,1-2H3,(H,17,19).
What are the key properties of 1-(4-chlorophenyl)-3-(2-methylpropyl)-1,4-diazepane-2,5-dione?
1-(4-chlorophenyl)-3-(2-methylpropyl)-1,4-diazepane-2,5-dione has a molecular weight of 294.78 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(2-methylpropyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64961189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).