3-benzamido-N-(cyanomethyl)-4-methyl-N-propylbenzamide

C20H21N3O2 — CID 52729740

IUPAC3-benzamido-N-(cyanomethyl)-4-methyl-N-propylbenzamide
SMILESCCCN(CC#N)C(=O)c1ccc(C)c(NC(=O)c2ccccc2)c1
InChIInChI=1S/C20H21N3O2/c1-3-12-23(13-11-21)20(25)17-10-9-15(2)18(14-17)22-19(24)16-7-5-4-6-8-16/h4-10,14H,3,12-13H2,1-2H3,(H,22,24)
InChIKeyYCVMVDAYEAZGSW-UHFFFAOYSA-N
MW335.41 g/mol
LogP3.62
Rot. Bonds6

About 3-benzamido-N-(cyanomethyl)-4-methyl-N-propylbenzamide

3-benzamido-N-(cyanomethyl)-4-methyl-N-propylbenzamide (PubChem CID 52729740) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 3-benzamido-N-(cyanomethyl)-4-methyl-N-propylbenzamide.

Molecular Properties

Compound Name3-benzamido-N-(cyanomethyl)-4-methyl-N-propylbenzamide
PubChem CID52729740
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name3-benzamido-N-(cyanomethyl)-4-methyl-N-propylbenzamide
SMILESCCCN(CC#N)C(=O)c1ccc(C)c(NC(=O)c2ccccc2)c1
InChIInChI=1S/C20H21N3O2/c1-3-12-23(13-11-21)20(25)17-10-9-15(2)18(14-17)22-19(24)16-7-5-4-6-8-16/h4-10,14H,3,12-13H2,1-2H3,(H,22,24)
InChIKeyYCVMVDAYEAZGSW-UHFFFAOYSA-N
XLogP3.62
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

3-benzamido-4-methyl-N,N-dipropylbenzamide
CID 17226384
4-benzamido-N-(cyanomethyl)-N-propylbenzamide
CID 52729751
3-chloro-N-(cyanomethyl)-4-methyl-N-propylbenzamide
CID 63195064
3-benzamido-4-methyl-N-pentylbenzamide
CID 17226355
3-benzamido-N-(2-cyanophenyl)-4-methylbenzamide
CID 17226453
3-benzamido-N-ethyl-N-[(3-fluorophenyl)methyl]-4-methylbenzamide
CID 46410054
3-benzamido-N-cyclopentyl-N-ethyl-4-methylbenzamide
CID 55632308
3-benzamido-N,4-dimethylbenzamide
CID 17226324
3-benzamido-4-methyl-N-[2-(2-phenylethylcarbamoyl)phenyl]benzamide
CID 46410067
3-benzamido-N,4-dimethyl-N-[(4-methylphenyl)methyl]benzamide
CID 46409799
N-[2-methyl-5-[[2-(2-methylanilino)-2-oxoethyl]-propylcarbamoyl]phenyl]furan-2-carboxamide
CID 38685034
N-[3-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-3-oxopropyl]benzamide
CID 38676277

Frequently Asked Questions

What is the IUPAC name of 3-benzamido-N-(cyanomethyl)-4-methyl-N-propylbenzamide?
The IUPAC name of 3-benzamido-N-(cyanomethyl)-4-methyl-N-propylbenzamide (CID 52729740) is 3-benzamido-N-(cyanomethyl)-4-methyl-N-propylbenzamide.
What is the SMILES notation for 3-benzamido-N-(cyanomethyl)-4-methyl-N-propylbenzamide?
The canonical SMILES for 3-benzamido-N-(cyanomethyl)-4-methyl-N-propylbenzamide is CCCN(CC#N)C(=O)c1ccc(C)c(NC(=O)c2ccccc2)c1.
What is the InChIKey of 3-benzamido-N-(cyanomethyl)-4-methyl-N-propylbenzamide?
The InChIKey is YCVMVDAYEAZGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-3-12-23(13-11-21)20(25)17-10-9-15(2)18(14-17)22-19(24)16-7-5-4-6-8-16/h4-10,14H,3,12-13H2,1-2H3,(H,22,24).
What are the key properties of 3-benzamido-N-(cyanomethyl)-4-methyl-N-propylbenzamide?
3-benzamido-N-(cyanomethyl)-4-methyl-N-propylbenzamide has a molecular weight of 335.41 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzamido-N-(cyanomethyl)-4-methyl-N-propylbenzamide is sourced from PubChem (CID 52729740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).