N-[2-[(2-cyanoacetyl)amino]phenyl]-4-(4-methylphenyl)-4-oxobutanamide

C20H19N3O3 — CID 108922894

IUPACN-[2-[(2-cyanoacetyl)amino]phenyl]-4-(4-methylphenyl)-4-oxobutanamide
SMILESCc1ccc(C(=O)CCC(=O)Nc2ccccc2NC(=O)CC#N)cc1
InChIInChI=1S/C20H19N3O3/c1-14-6-8-15(9-7-14)18(24)10-11-19(25)22-16-4-2-3-5-17(16)23-20(26)12-13-21/h2-9H,10-12H2,1H3,(H,22,25)(H,23,26)
InChIKeyUUYAKVMNXYPRED-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.45
Rot. Bonds7

About N-[2-[(2-cyanoacetyl)amino]phenyl]-4-(4-methylphenyl)-4-oxobutanamide

N-[2-[(2-cyanoacetyl)amino]phenyl]-4-(4-methylphenyl)-4-oxobutanamide (PubChem CID 108922894) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is N-[2-[(2-cyanoacetyl)amino]phenyl]-4-(4-methylphenyl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[2-[(2-cyanoacetyl)amino]phenyl]-4-(4-methylphenyl)-4-oxobutanamide
PubChem CID108922894
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC NameN-[2-[(2-cyanoacetyl)amino]phenyl]-4-(4-methylphenyl)-4-oxobutanamide
SMILESCc1ccc(C(=O)CCC(=O)Nc2ccccc2NC(=O)CC#N)cc1
InChIInChI=1S/C20H19N3O3/c1-14-6-8-15(9-7-14)18(24)10-11-19(25)22-16-4-2-3-5-17(16)23-20(26)12-13-21/h2-9H,10-12H2,1H3,(H,22,25)(H,23,26)
InChIKeyUUYAKVMNXYPRED-UHFFFAOYSA-N
XLogP3.45
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-methylphenyl)-4-oxo-N-phenylbutanamide
CID 956933
N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-4-(4-methylphenyl)-4-oxobutanamide
CID 108923141
2-cyano-N-[2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]acetamide
CID 108923021
4-(4-methylphenyl)-4-oxo-N-(2-phenylsulfanylphenyl)butanamide
CID 108796287
N-(2-methylphenyl)-4-oxo-4-(4-phenylphenyl)butanamide
CID 5003132
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-4-(4-methylphenyl)-4-oxobutanamide
CID 78810130
N-cyclopropyl-2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]benzamide
CID 34279897
N-[2-[(2-cyanoacetyl)amino]phenyl]-2-methylbenzamide
CID 108922967
4-(4-methylphenyl)-4-oxo-N-pyridin-2-ylbutanamide
CID 35034572
N-[2-[(2-cyanoacetyl)amino]-4-methylphenyl]benzamide
CID 168521332
2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide
CID 34757062
N-[2-(3-aminopropanoylamino)phenyl]-4-methylbenzamide
CID 82034348

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-cyanoacetyl)amino]phenyl]-4-(4-methylphenyl)-4-oxobutanamide?
The IUPAC name of N-[2-[(2-cyanoacetyl)amino]phenyl]-4-(4-methylphenyl)-4-oxobutanamide (CID 108922894) is N-[2-[(2-cyanoacetyl)amino]phenyl]-4-(4-methylphenyl)-4-oxobutanamide.
What is the SMILES notation for N-[2-[(2-cyanoacetyl)amino]phenyl]-4-(4-methylphenyl)-4-oxobutanamide?
The canonical SMILES for N-[2-[(2-cyanoacetyl)amino]phenyl]-4-(4-methylphenyl)-4-oxobutanamide is Cc1ccc(C(=O)CCC(=O)Nc2ccccc2NC(=O)CC#N)cc1.
What is the InChIKey of N-[2-[(2-cyanoacetyl)amino]phenyl]-4-(4-methylphenyl)-4-oxobutanamide?
The InChIKey is UUYAKVMNXYPRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-14-6-8-15(9-7-14)18(24)10-11-19(25)22-16-4-2-3-5-17(16)23-20(26)12-13-21/h2-9H,10-12H2,1H3,(H,22,25)(H,23,26).
What are the key properties of N-[2-[(2-cyanoacetyl)amino]phenyl]-4-(4-methylphenyl)-4-oxobutanamide?
N-[2-[(2-cyanoacetyl)amino]phenyl]-4-(4-methylphenyl)-4-oxobutanamide has a molecular weight of 349.39 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-cyanoacetyl)amino]phenyl]-4-(4-methylphenyl)-4-oxobutanamide is sourced from PubChem (CID 108922894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).