N-[1-(4-chlorophenyl)-3-methyl-1-oxobutan-2-yl]benzamide

C18H18ClNO2 — CID 70693133

IUPACN-[1-(4-chlorophenyl)-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccccc1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H18ClNO2/c1-12(2)16(17(21)13-8-10-15(19)11-9-13)20-18(22)14-6-4-3-5-7-14/h3-12,16H,1-2H3,(H,20,22)
InChIKeyJKROEASKFSYUDV-UHFFFAOYSA-N
MW315.80 g/mol
LogP3.98
Rot. Bonds5

About N-[1-(4-chlorophenyl)-3-methyl-1-oxobutan-2-yl]benzamide

N-[1-(4-chlorophenyl)-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 70693133) has the molecular formula C18H18ClNO2 and a molecular weight of 315.80 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID70693133
Molecular FormulaC18H18ClNO2
Molecular Weight315.80 g/mol
Exact Mass315.10
IUPAC NameN-[1-(4-chlorophenyl)-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccccc1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H18ClNO2/c1-12(2)16(17(21)13-8-10-15(19)11-9-13)20-18(22)14-6-4-3-5-7-14/h3-12,16H,1-2H3,(H,20,22)
InChIKeyJKROEASKFSYUDV-UHFFFAOYSA-N
XLogP3.98
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of N-[1-(4-chlorophenyl)-3-methyl-1-oxobutan-2-yl]benzamide (CID 70693133) is N-[1-(4-chlorophenyl)-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for N-[1-(4-chlorophenyl)-3-methyl-1-oxobutan-2-yl]benzamide is CC(C)C(NC(=O)c1ccccc1)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[1-(4-chlorophenyl)-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is JKROEASKFSYUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO2/c1-12(2)16(17(21)13-8-10-15(19)11-9-13)20-18(22)14-6-4-3-5-7-14/h3-12,16H,1-2H3,(H,20,22).
What are the key properties of N-[1-(4-chlorophenyl)-3-methyl-1-oxobutan-2-yl]benzamide?
N-[1-(4-chlorophenyl)-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 315.80 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 70693133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).