3-butan-2-yl-1-[(4-chlorophenyl)methyl]-1,4-diazepane-2,5-dione

C16H21ClN2O2 — CID 64883147

IUPAC3-butan-2-yl-1-[(4-chlorophenyl)methyl]-1,4-diazepane-2,5-dione
SMILESCCC(C)C1NC(=O)CCN(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C16H21ClN2O2/c1-3-11(2)15-16(21)19(9-8-14(20)18-15)10-12-4-6-13(17)7-5-12/h4-7,11,15H,3,8-10H2,1-2H3,(H,18,20)
InChIKeyUNUCGAFAKUWPRS-UHFFFAOYSA-N
MW308.81 g/mol
LogP2.60
Rot. Bonds4

About 3-butan-2-yl-1-[(4-chlorophenyl)methyl]-1,4-diazepane-2,5-dione

3-butan-2-yl-1-[(4-chlorophenyl)methyl]-1,4-diazepane-2,5-dione (PubChem CID 64883147) has the molecular formula C16H21ClN2O2 and a molecular weight of 308.81 g/mol. Its IUPAC name is 3-butan-2-yl-1-[(4-chlorophenyl)methyl]-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-butan-2-yl-1-[(4-chlorophenyl)methyl]-1,4-diazepane-2,5-dione
PubChem CID64883147
Molecular FormulaC16H21ClN2O2
Molecular Weight308.81 g/mol
Exact Mass308.13
IUPAC Name3-butan-2-yl-1-[(4-chlorophenyl)methyl]-1,4-diazepane-2,5-dione
SMILESCCC(C)C1NC(=O)CCN(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C16H21ClN2O2/c1-3-11(2)15-16(21)19(9-8-14(20)18-15)10-12-4-6-13(17)7-5-12/h4-7,11,15H,3,8-10H2,1-2H3,(H,18,20)
InChIKeyUNUCGAFAKUWPRS-UHFFFAOYSA-N
XLogP2.60
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-2,5-dione
CID 64883719
3-butan-2-yl-1-[(4-fluorophenyl)methyl]piperazine-2,5-dione
CID 64878994
1-[(3,4-difluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-2,5-dione
CID 64966667
3-butan-2-yl-1-(1,2-oxazol-3-ylmethyl)-1,4-diazepane-2,5-dione
CID 81174148
1-[(4-bromothiophen-2-yl)methyl]-3-butan-2-yl-1,4-diazepane-2,5-dione
CID 64882750
3-butan-2-yl-1-prop-2-enyl-1,4-diazepane-2,5-dione
CID 64884724
3-butan-2-yl-1-(2-methylpentyl)-1,4-diazepane-2,5-dione
CID 64883530
(3R)-1-benzyl-3-(2-methylpropyl)-1,4-diazepane-2,5-dione
CID 102440944
3-butan-2-yl-1-cycloheptyl-1,4-diazepane-2,5-dione
CID 64959828
3-butan-2-yl-1-but-3-enyl-1,4-diazepane-2,5-dione
CID 113466179
3-butan-2-yl-1-(5-methylhexyl)-1,4-diazepane-2,5-dione
CID 115327141
1-[(2-chlorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-2,5-dione
CID 64882159

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-[(4-chlorophenyl)methyl]-1,4-diazepane-2,5-dione?
The IUPAC name of 3-butan-2-yl-1-[(4-chlorophenyl)methyl]-1,4-diazepane-2,5-dione (CID 64883147) is 3-butan-2-yl-1-[(4-chlorophenyl)methyl]-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-butan-2-yl-1-[(4-chlorophenyl)methyl]-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-butan-2-yl-1-[(4-chlorophenyl)methyl]-1,4-diazepane-2,5-dione is CCC(C)C1NC(=O)CCN(Cc2ccc(Cl)cc2)C1=O.
What is the InChIKey of 3-butan-2-yl-1-[(4-chlorophenyl)methyl]-1,4-diazepane-2,5-dione?
The InChIKey is UNUCGAFAKUWPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O2/c1-3-11(2)15-16(21)19(9-8-14(20)18-15)10-12-4-6-13(17)7-5-12/h4-7,11,15H,3,8-10H2,1-2H3,(H,18,20).
What are the key properties of 3-butan-2-yl-1-[(4-chlorophenyl)methyl]-1,4-diazepane-2,5-dione?
3-butan-2-yl-1-[(4-chlorophenyl)methyl]-1,4-diazepane-2,5-dione has a molecular weight of 308.81 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1-[(4-chlorophenyl)methyl]-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64883147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).