3-methyl-N-[4-[[2-[3-(3-phenylpropanoylamino)anilino]acetyl]amino]phenyl]benzamide

C31H30N4O3 — CID 54837534

IUPAC3-methyl-N-[4-[[2-[3-(3-phenylpropanoylamino)anilino]acetyl]amino]phenyl]benzamide
SMILESCc1cccc(C(=O)Nc2ccc(NC(=O)CNc3cccc(NC(=O)CCc4ccccc4)c3)cc2)c1
InChIInChI=1S/C31H30N4O3/c1-22-7-5-10-24(19-22)31(38)35-26-16-14-25(15-17-26)33-30(37)21-32-27-11-6-12-28(20-27)34-29(36)18-13-23-8-3-2-4-9-23/h2-12,14-17,19-20,32H,13,18,21H2,1H3,(H,33,37)(H,34,36)(H,35,38)
InChIKeySZLJFFYFOBEWDV-UHFFFAOYSA-N
MW506.61 g/mol
LogP5.87
Rot. Bonds10

About 3-methyl-N-[4-[[2-[3-(3-phenylpropanoylamino)anilino]acetyl]amino]phenyl]benzamide

3-methyl-N-[4-[[2-[3-(3-phenylpropanoylamino)anilino]acetyl]amino]phenyl]benzamide (PubChem CID 54837534) has the molecular formula C31H30N4O3 and a molecular weight of 506.61 g/mol. Its IUPAC name is 3-methyl-N-[4-[[2-[3-(3-phenylpropanoylamino)anilino]acetyl]amino]phenyl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[4-[[2-[3-(3-phenylpropanoylamino)anilino]acetyl]amino]phenyl]benzamide
PubChem CID54837534
Molecular FormulaC31H30N4O3
Molecular Weight506.61 g/mol
Exact Mass506.23
IUPAC Name3-methyl-N-[4-[[2-[3-(3-phenylpropanoylamino)anilino]acetyl]amino]phenyl]benzamide
SMILESCc1cccc(C(=O)Nc2ccc(NC(=O)CNc3cccc(NC(=O)CCc4ccccc4)c3)cc2)c1
InChIInChI=1S/C31H30N4O3/c1-22-7-5-10-24(19-22)31(38)35-26-16-14-25(15-17-26)33-30(37)21-32-27-11-6-12-28(20-27)34-29(36)18-13-23-8-3-2-4-9-23/h2-12,14-17,19-20,32H,13,18,21H2,1H3,(H,33,37)(H,34,36)(H,35,38)
InChIKeySZLJFFYFOBEWDV-UHFFFAOYSA-N
XLogP5.87
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.61
LogP ≤ 55.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 3-methyl-N-[4-[[2-[3-(3-phenylpropanoylamino)anilino]acetyl]amino]phenyl]benzamide with MolForge

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Related Compounds

N-[3-[[2-oxo-2-[4-(propanoylamino)anilino]ethyl]amino]phenyl]-3-phenylpropanamide
CID 54837505
N-[3-[[2-(4-methylanilino)acetyl]amino]phenyl]-3-phenylpropanamide
CID 54814254
N,N-dimethyl-3-[[2-oxo-2-[4-(3-phenylpropanoylamino)anilino]ethyl]amino]benzamide
CID 54840725
N-butyl-3-[[2-[3-(3-phenylpropanoylamino)anilino]acetyl]amino]benzamide
CID 54837288
3-methyl-N-[4-[(2-phenylacetyl)amino]phenyl]benzamide
CID 5343922
N-[4-[(2-anilinoacetyl)amino]phenyl]-3-phenylpropanamide
CID 54810342
N-[3-[[2-[3-(butanoylamino)anilino]-2-oxoethyl]amino]phenyl]benzamide
CID 54839157
N-(3-methoxypropyl)-3-[[2-[3-(3-phenylpropanoylamino)anilino]acetyl]amino]benzamide
CID 54837559
N-[3-[[2-[3-[3-(dimethylamino)-3-oxopropyl]anilino]-2-oxoethyl]amino]phenyl]benzamide
CID 54840675
3-methyl-N-[4-[[2-oxo-2-(4-phenylmethoxyanilino)ethyl]amino]phenyl]benzamide
CID 54840284
3-methyl-N-[4-[[2-[3-[methyl(phenyl)carbamoyl]anilino]-2-oxoethyl]amino]phenyl]benzamide
CID 54840259
N-[4-[[2-(3-methoxyanilino)acetyl]amino]phenyl]-3-methylbenzamide
CID 54814544

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-[[2-[3-(3-phenylpropanoylamino)anilino]acetyl]amino]phenyl]benzamide?
The IUPAC name of 3-methyl-N-[4-[[2-[3-(3-phenylpropanoylamino)anilino]acetyl]amino]phenyl]benzamide (CID 54837534) is 3-methyl-N-[4-[[2-[3-(3-phenylpropanoylamino)anilino]acetyl]amino]phenyl]benzamide.
What is the SMILES notation for 3-methyl-N-[4-[[2-[3-(3-phenylpropanoylamino)anilino]acetyl]amino]phenyl]benzamide?
The canonical SMILES for 3-methyl-N-[4-[[2-[3-(3-phenylpropanoylamino)anilino]acetyl]amino]phenyl]benzamide is Cc1cccc(C(=O)Nc2ccc(NC(=O)CNc3cccc(NC(=O)CCc4ccccc4)c3)cc2)c1.
What is the InChIKey of 3-methyl-N-[4-[[2-[3-(3-phenylpropanoylamino)anilino]acetyl]amino]phenyl]benzamide?
The InChIKey is SZLJFFYFOBEWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O3/c1-22-7-5-10-24(19-22)31(38)35-26-16-14-25(15-17-26)33-30(37)21-32-27-11-6-12-28(20-27)34-29(36)18-13-23-8-3-2-4-9-23/h2-12,14-17,19-20,32H,13,18,21H2,1H3,(H,33,37)(H,34,36)(H,35,38).
What are the key properties of 3-methyl-N-[4-[[2-[3-(3-phenylpropanoylamino)anilino]acetyl]amino]phenyl]benzamide?
3-methyl-N-[4-[[2-[3-(3-phenylpropanoylamino)anilino]acetyl]amino]phenyl]benzamide has a molecular weight of 506.61 g/mol, XLogP of 5.87, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-[[2-[3-(3-phenylpropanoylamino)anilino]acetyl]amino]phenyl]benzamide is sourced from PubChem (CID 54837534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).