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

C22H25N3O2 — CID 134054747

IUPACN-[1-[(4-cyanophenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC(C(=O)N(C)Cc1ccc(C#N)cc1)C(C)C
InChIInChI=1S/C22H25N3O2/c1-15(2)20(24-21(26)19-8-6-5-7-16(19)3)22(27)25(4)14-18-11-9-17(13-23)10-12-18/h5-12,15,20H,14H2,1-4H3,(H,24,26)
InChIKeyRBRPMXAMMZWKGV-UHFFFAOYSA-N
MW363.46 g/mol
LogP3.28
Rot. Bonds6

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

N-[1-[(4-cyanophenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide (PubChem CID 134054747) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is N-[1-[(4-cyanophenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[1-[(4-cyanophenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
PubChem CID134054747
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC NameN-[1-[(4-cyanophenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC(C(=O)N(C)Cc1ccc(C#N)cc1)C(C)C
InChIInChI=1S/C22H25N3O2/c1-15(2)20(24-21(26)19-8-6-5-7-16(19)3)22(27)25(4)14-18-11-9-17(13-23)10-12-18/h5-12,15,20H,14H2,1-4H3,(H,24,26)
InChIKeyRBRPMXAMMZWKGV-UHFFFAOYSA-N
XLogP3.28
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-acetamido-N-[(4-cyanophenyl)methyl]-N,3-dimethylbutanamide
CID 134054757
2-methyl-N-[(2S)-3-methyl-1-[methyl(thiophen-3-ylmethyl)amino]-1-oxobutan-2-yl]benzamide
CID 31445121
N-[(4-cyanophenyl)methyl]-N,3-dimethyl-2-(phenylcarbamoylamino)butanamide
CID 55586552
N-[1-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 51185304
N-[1-[(4-bromophenyl)methyl-methylamino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
CID 55328947
2-[methyl-[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]propanoic acid
CID 119358802
N-[(4-cyanophenyl)methyl]-N,2,3-trimethylbenzamide
CID 39858837
N-[1-[bis(2-methoxyethyl)amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 51163016
2-chloro-N-[1-[(4-cyanophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 134035358
(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoic acid
CID 2393671
2-bromo-N-[(4-cyanophenyl)methyl]-N,3-dimethylbenzamide
CID 103853128
N-[1-[ethyl(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 78796123

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-cyanophenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide?
The IUPAC name of N-[1-[(4-cyanophenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide (CID 134054747) is N-[1-[(4-cyanophenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide.
What is the SMILES notation for N-[1-[(4-cyanophenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide?
The canonical SMILES for N-[1-[(4-cyanophenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide is Cc1ccccc1C(=O)NC(C(=O)N(C)Cc1ccc(C#N)cc1)C(C)C.
What is the InChIKey of N-[1-[(4-cyanophenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide?
The InChIKey is RBRPMXAMMZWKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-15(2)20(24-21(26)19-8-6-5-7-16(19)3)22(27)25(4)14-18-11-9-17(13-23)10-12-18/h5-12,15,20H,14H2,1-4H3,(H,24,26).
What are the key properties of N-[1-[(4-cyanophenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide?
N-[1-[(4-cyanophenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide has a molecular weight of 363.46 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-cyanophenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide is sourced from PubChem (CID 134054747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).