N-[(4-cyanophenyl)methyl]-N,3-dimethyl-2-(phenylcarbamoylamino)butanamide

C21H24N4O2 — CID 55586552

IUPACN-[(4-cyanophenyl)methyl]-N,3-dimethyl-2-(phenylcarbamoylamino)butanamide
SMILESCC(C)C(NC(=O)Nc1ccccc1)C(=O)N(C)Cc1ccc(C#N)cc1
InChIInChI=1S/C21H24N4O2/c1-15(2)19(24-21(27)23-18-7-5-4-6-8-18)20(26)25(3)14-17-11-9-16(13-22)10-12-17/h4-12,15,19H,14H2,1-3H3,(H2,23,24,27)
InChIKeyVGQRISNLPXMUJQ-UHFFFAOYSA-N
MW364.45 g/mol
LogP3.36
Rot. Bonds6

About N-[(4-cyanophenyl)methyl]-N,3-dimethyl-2-(phenylcarbamoylamino)butanamide

N-[(4-cyanophenyl)methyl]-N,3-dimethyl-2-(phenylcarbamoylamino)butanamide (PubChem CID 55586552) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-N,3-dimethyl-2-(phenylcarbamoylamino)butanamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-N,3-dimethyl-2-(phenylcarbamoylamino)butanamide
PubChem CID55586552
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC NameN-[(4-cyanophenyl)methyl]-N,3-dimethyl-2-(phenylcarbamoylamino)butanamide
SMILESCC(C)C(NC(=O)Nc1ccccc1)C(=O)N(C)Cc1ccc(C#N)cc1
InChIInChI=1S/C21H24N4O2/c1-15(2)19(24-21(27)23-18-7-5-4-6-8-18)20(26)25(3)14-17-11-9-16(13-22)10-12-17/h4-12,15,19H,14H2,1-3H3,(H2,23,24,27)
InChIKeyVGQRISNLPXMUJQ-UHFFFAOYSA-N
XLogP3.36
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N,3-dimethyl-2-(phenylcarbamoylamino)-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
CID 55330741
2-acetamido-N-[(4-cyanophenyl)methyl]-N,3-dimethylbutanamide
CID 134054757
N-[1-[(4-cyanophenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 134054747
(4-cyanophenyl)methyl (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887027
N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 78843723
(2R)-N-[2-(tert-butylamino)-2-oxoethyl]-N,3-dimethyl-2-(phenylcarbamoylamino)butanamide
CID 95590588
(2R)-3-[benzyl(methyl)amino]-2-[(4-cyanophenyl)methyl]-3-oxopropanoic acid
CID 23519941
N-(2-anilino-2-oxoethyl)-2-(benzylcarbamoylamino)-N,3-dimethylbutanamide
CID 55639339
2-[benzyl(methyl)amino]-N-(4-cyanophenyl)propanamide
CID 17405256
1-(4-cyanophenyl)-3-(3-methylbutan-2-yl)urea
CID 47159354
N-[(4-cyanophenyl)methyl]-5-(phenylcarbamoylamino)-N-propan-2-ylthiophene-2-carboxamide
CID 78853392
N-[1-[(4-cyanophenyl)methyl-methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 134004262

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-N,3-dimethyl-2-(phenylcarbamoylamino)butanamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-N,3-dimethyl-2-(phenylcarbamoylamino)butanamide (CID 55586552) is N-[(4-cyanophenyl)methyl]-N,3-dimethyl-2-(phenylcarbamoylamino)butanamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-N,3-dimethyl-2-(phenylcarbamoylamino)butanamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-N,3-dimethyl-2-(phenylcarbamoylamino)butanamide is CC(C)C(NC(=O)Nc1ccccc1)C(=O)N(C)Cc1ccc(C#N)cc1.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-N,3-dimethyl-2-(phenylcarbamoylamino)butanamide?
The InChIKey is VGQRISNLPXMUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-15(2)19(24-21(27)23-18-7-5-4-6-8-18)20(26)25(3)14-17-11-9-16(13-22)10-12-17/h4-12,15,19H,14H2,1-3H3,(H2,23,24,27).
What are the key properties of N-[(4-cyanophenyl)methyl]-N,3-dimethyl-2-(phenylcarbamoylamino)butanamide?
N-[(4-cyanophenyl)methyl]-N,3-dimethyl-2-(phenylcarbamoylamino)butanamide has a molecular weight of 364.45 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-N,3-dimethyl-2-(phenylcarbamoylamino)butanamide is sourced from PubChem (CID 55586552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).