2-chloro-N-[1-[(4-cyanophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide

C20H20ClN3O2 — CID 134035358

IUPAC2-chloro-N-[1-[(4-cyanophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccccc1Cl)C(=O)NCc1ccc(C#N)cc1
InChIInChI=1S/C20H20ClN3O2/c1-13(2)18(24-19(25)16-5-3-4-6-17(16)21)20(26)23-12-15-9-7-14(11-22)8-10-15/h3-10,13,18H,12H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyQWMYIZHKJNYDSW-UHFFFAOYSA-N
MW369.85 g/mol
LogP3.28
Rot. Bonds6

About 2-chloro-N-[1-[(4-cyanophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide

2-chloro-N-[1-[(4-cyanophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 134035358) has the molecular formula C20H20ClN3O2 and a molecular weight of 369.85 g/mol. Its IUPAC name is 2-chloro-N-[1-[(4-cyanophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[1-[(4-cyanophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID134035358
Molecular FormulaC20H20ClN3O2
Molecular Weight369.85 g/mol
Exact Mass369.12
IUPAC Name2-chloro-N-[1-[(4-cyanophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccccc1Cl)C(=O)NCc1ccc(C#N)cc1
InChIInChI=1S/C20H20ClN3O2/c1-13(2)18(24-19(25)16-5-3-4-6-17(16)21)20(26)23-12-15-9-7-14(11-22)8-10-15/h3-10,13,18H,12H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyQWMYIZHKJNYDSW-UHFFFAOYSA-N
XLogP3.28
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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2-chloro-N-[3-methyl-1-(4-methylpentylamino)-1-oxobutan-2-yl]benzamide
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2-chloro-N-[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]benzamide
CID 74645893
2-chloro-N-[1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[(4-cyanophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[1-[(4-cyanophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide (CID 134035358) is 2-chloro-N-[1-[(4-cyanophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[1-[(4-cyanophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[1-[(4-cyanophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide is CC(C)C(NC(=O)c1ccccc1Cl)C(=O)NCc1ccc(C#N)cc1.
What is the InChIKey of 2-chloro-N-[1-[(4-cyanophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is QWMYIZHKJNYDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2/c1-13(2)18(24-19(25)16-5-3-4-6-17(16)21)20(26)23-12-15-9-7-14(11-22)8-10-15/h3-10,13,18H,12H2,1-2H3,(H,23,26)(H,24,25).
What are the key properties of 2-chloro-N-[1-[(4-cyanophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide?
2-chloro-N-[1-[(4-cyanophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 369.85 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-[(4-cyanophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 134035358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).