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

C21H21N3O3 — CID 108923141

IUPACN-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-4-(4-methylphenyl)-4-oxobutanamide
SMILESCc1ccc(C(=O)CCC(=O)NCc2ccc(NC(=O)CC#N)cc2)cc1
InChIInChI=1S/C21H21N3O3/c1-15-2-6-17(7-3-15)19(25)10-11-20(26)23-14-16-4-8-18(9-5-16)24-21(27)12-13-22/h2-9H,10-12,14H2,1H3,(H,23,26)(H,24,27)
InChIKeyUYXLNAMVPDONKF-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.13
Rot. Bonds8

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

N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-4-(4-methylphenyl)-4-oxobutanamide (PubChem CID 108923141) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-4-(4-methylphenyl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-4-(4-methylphenyl)-4-oxobutanamide
PubChem CID108923141
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC NameN-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-4-(4-methylphenyl)-4-oxobutanamide
SMILESCc1ccc(C(=O)CCC(=O)NCc2ccc(NC(=O)CC#N)cc2)cc1
InChIInChI=1S/C21H21N3O3/c1-15-2-6-17(7-3-15)19(25)10-11-20(26)23-14-16-4-8-18(9-5-16)24-21(27)12-13-22/h2-9H,10-12,14H2,1H3,(H,23,26)(H,24,27)
InChIKeyUYXLNAMVPDONKF-UHFFFAOYSA-N
XLogP3.13
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-[4-[[[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]anilino]-2-oxoethyl]carbamate
CID 108917580
N-(4-ethylphenyl)-4-(4-methylphenyl)-4-oxobutanamide
CID 2443081
N-[(4-methoxyphenyl)methyl]-4-(4-methylphenyl)-4-oxobutanamide
CID 26695901
4-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]-4-oxobutanamide
CID 20969140
N-[2-[(2-cyanoacetyl)amino]phenyl]-4-(4-methylphenyl)-4-oxobutanamide
CID 108922894
N-[4-[(carbamoylamino)methyl]phenyl]-2-cyanoacetamide
CID 168523403
4-(4-methylphenyl)-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
CID 25402695
N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-3,4-dimethylbenzamide
CID 108923285
2-cyano-N-[3-[[[2-(4-methylphenyl)acetyl]amino]methyl]phenyl]acetamide
CID 108924129
N-[(4-acetamidophenyl)methyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide
CID 18154236
2-cyano-N-[4-[(2-cyanoacetyl)amino]phenyl]acetamide
CID 5143928
4-(4-methylphenyl)-4-oxo-N-phenylbutanamide
CID 956933

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-4-(4-methylphenyl)-4-oxobutanamide?
The IUPAC name of N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-4-(4-methylphenyl)-4-oxobutanamide (CID 108923141) is N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-4-(4-methylphenyl)-4-oxobutanamide.
What is the SMILES notation for N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-4-(4-methylphenyl)-4-oxobutanamide?
The canonical SMILES for N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-4-(4-methylphenyl)-4-oxobutanamide is Cc1ccc(C(=O)CCC(=O)NCc2ccc(NC(=O)CC#N)cc2)cc1.
What is the InChIKey of N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-4-(4-methylphenyl)-4-oxobutanamide?
The InChIKey is UYXLNAMVPDONKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-15-2-6-17(7-3-15)19(25)10-11-20(26)23-14-16-4-8-18(9-5-16)24-21(27)12-13-22/h2-9H,10-12,14H2,1H3,(H,23,26)(H,24,27).
What are the key properties of N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-4-(4-methylphenyl)-4-oxobutanamide?
N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-4-(4-methylphenyl)-4-oxobutanamide has a molecular weight of 363.42 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-4-(4-methylphenyl)-4-oxobutanamide is sourced from PubChem (CID 108923141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).