4-(3,4-dimethylphenyl)-N-[[3-(2-methylpropanoylamino)phenyl]methyl]-4-oxobutanamide

C23H28N2O3 — CID 33022919

IUPAC4-(3,4-dimethylphenyl)-N-[[3-(2-methylpropanoylamino)phenyl]methyl]-4-oxobutanamide
SMILESCc1ccc(C(=O)CCC(=O)NCc2cccc(NC(=O)C(C)C)c2)cc1C
InChIInChI=1S/C23H28N2O3/c1-15(2)23(28)25-20-7-5-6-18(13-20)14-24-22(27)11-10-21(26)19-9-8-16(3)17(4)12-19/h5-9,12-13,15H,10-11,14H2,1-4H3,(H,24,27)(H,25,28)
InChIKeyNXWUAYGOVPHDPH-UHFFFAOYSA-N
MW380.49 g/mol
LogP4.18
Rot. Bonds8

About 4-(3,4-dimethylphenyl)-N-[[3-(2-methylpropanoylamino)phenyl]methyl]-4-oxobutanamide

4-(3,4-dimethylphenyl)-N-[[3-(2-methylpropanoylamino)phenyl]methyl]-4-oxobutanamide (PubChem CID 33022919) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is 4-(3,4-dimethylphenyl)-N-[[3-(2-methylpropanoylamino)phenyl]methyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-(3,4-dimethylphenyl)-N-[[3-(2-methylpropanoylamino)phenyl]methyl]-4-oxobutanamide
PubChem CID33022919
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name4-(3,4-dimethylphenyl)-N-[[3-(2-methylpropanoylamino)phenyl]methyl]-4-oxobutanamide
SMILESCc1ccc(C(=O)CCC(=O)NCc2cccc(NC(=O)C(C)C)c2)cc1C
InChIInChI=1S/C23H28N2O3/c1-15(2)23(28)25-20-7-5-6-18(13-20)14-24-22(27)11-10-21(26)19-9-8-16(3)17(4)12-19/h5-9,12-13,15H,10-11,14H2,1-4H3,(H,24,27)(H,25,28)
InChIKeyNXWUAYGOVPHDPH-UHFFFAOYSA-N
XLogP4.18
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[(3-chloropropanoylamino)methyl]phenyl]-2-methylpropanamide
CID 43347121
4-tert-butyl-N-[3-[[3-(2-methylpropanoylamino)phenyl]methylamino]-3-oxopropyl]benzamide
CID 33024025
N-[(4-acetamidophenyl)methyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide
CID 18154236
4-(3,4-dimethylphenyl)-N-[(2-fluorophenyl)methyl]-4-oxobutanamide
CID 9375029
N-[3-[[3-(benzenesulfonamido)propanoylamino]methyl]phenyl]-2-methylpropanamide
CID 33021299
ethyl N-[[3-(2-methylpropanoylamino)phenyl]methyl]carbamate
CID 60727389
tert-butyl N-[3-[[3-[(3,4-dimethylbenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921378
N-[3-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]methyl]phenyl]-2-methylpropanamide
CID 33014645
3-chloro-2-methyl-N-[[3-(2-methylpropanoylamino)phenyl]methyl]propanamide
CID 62728650
4-(3,4-dimethylphenyl)-N-ethyl-4-oxobutanamide
CID 94261400
N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-3,4-dimethylbenzamide
CID 108924079
N-[3-[[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]methyl]phenyl]-2-methylpropanamide
CID 33015490

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylphenyl)-N-[[3-(2-methylpropanoylamino)phenyl]methyl]-4-oxobutanamide?
The IUPAC name of 4-(3,4-dimethylphenyl)-N-[[3-(2-methylpropanoylamino)phenyl]methyl]-4-oxobutanamide (CID 33022919) is 4-(3,4-dimethylphenyl)-N-[[3-(2-methylpropanoylamino)phenyl]methyl]-4-oxobutanamide.
What is the SMILES notation for 4-(3,4-dimethylphenyl)-N-[[3-(2-methylpropanoylamino)phenyl]methyl]-4-oxobutanamide?
The canonical SMILES for 4-(3,4-dimethylphenyl)-N-[[3-(2-methylpropanoylamino)phenyl]methyl]-4-oxobutanamide is Cc1ccc(C(=O)CCC(=O)NCc2cccc(NC(=O)C(C)C)c2)cc1C.
What is the InChIKey of 4-(3,4-dimethylphenyl)-N-[[3-(2-methylpropanoylamino)phenyl]methyl]-4-oxobutanamide?
The InChIKey is NXWUAYGOVPHDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-15(2)23(28)25-20-7-5-6-18(13-20)14-24-22(27)11-10-21(26)19-9-8-16(3)17(4)12-19/h5-9,12-13,15H,10-11,14H2,1-4H3,(H,24,27)(H,25,28).
What are the key properties of 4-(3,4-dimethylphenyl)-N-[[3-(2-methylpropanoylamino)phenyl]methyl]-4-oxobutanamide?
4-(3,4-dimethylphenyl)-N-[[3-(2-methylpropanoylamino)phenyl]methyl]-4-oxobutanamide has a molecular weight of 380.49 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylphenyl)-N-[[3-(2-methylpropanoylamino)phenyl]methyl]-4-oxobutanamide is sourced from PubChem (CID 33022919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).