N-(2-aminophenyl)-4-[[[(E)-2-(4-methylphenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]methyl]benzamide

C31H29N3O2S — CID 25265023

IUPACN-(2-aminophenyl)-4-[[[(E)-2-(4-methylphenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]methyl]benzamide
SMILESCSc1ccc(/C=C(/C(=O)NCc2ccc(C(=O)Nc3ccccc3N)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C31H29N3O2S/c1-21-7-13-24(14-8-21)27(19-22-11-17-26(37-2)18-12-22)31(36)33-20-23-9-15-25(16-10-23)30(35)34-29-6-4-3-5-28(29)32/h3-19H,20,32H2,1-2H3,(H,33,36)(H,34,35)/b27-19+
InChIKeyMNQWCPVBUVYTHK-ZXVVBBHZSA-N
MW507.66 g/mol
LogP6.41
Rot. Bonds8

About N-(2-aminophenyl)-4-[[[(E)-2-(4-methylphenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]methyl]benzamide

N-(2-aminophenyl)-4-[[[(E)-2-(4-methylphenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]methyl]benzamide (PubChem CID 25265023) has the molecular formula C31H29N3O2S and a molecular weight of 507.66 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[[(E)-2-(4-methylphenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[[(E)-2-(4-methylphenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]methyl]benzamide
PubChem CID25265023
Molecular FormulaC31H29N3O2S
Molecular Weight507.66 g/mol
Exact Mass507.20
IUPAC NameN-(2-aminophenyl)-4-[[[(E)-2-(4-methylphenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]methyl]benzamide
SMILESCSc1ccc(/C=C(/C(=O)NCc2ccc(C(=O)Nc3ccccc3N)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C31H29N3O2S/c1-21-7-13-24(14-8-21)27(19-22-11-17-26(37-2)18-12-22)31(36)33-20-23-9-15-25(16-10-23)30(35)34-29-6-4-3-5-28(29)32/h3-19H,20,32H2,1-2H3,(H,33,36)(H,34,35)/b27-19+
InChIKeyMNQWCPVBUVYTHK-ZXVVBBHZSA-N
XLogP6.41
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.66
LogP ≤ 56.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(E)-3-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylamino]-2-(2-fluorophenyl)-3-oxoprop-1-enyl]benzoate
CID 25265171
N-(2-aminophenyl)-4-[[[(E)-3-(4-fluoro-3-methylphenyl)-2-(4-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide
CID 59475036
N-(2-aminophenyl)-4-methylbenzamide;(E)-3-(4-fluorophenyl)-2-phenylprop-2-enamide
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N-(2-aminophenyl)-4-[3-(benzylamino)-2-(4-fluorophenyl)-3-oxo-1-tritioprop-1-enyl]benzamide
CID 87445597
N-hydroxy-4-[[[(E)-3-(4-methylsulfanylphenyl)-2-pyridin-3-ylprop-2-enoyl]amino]methyl]benzamide
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N-(2-aminophenyl)-4-[[6-[4-[(4-methylphenyl)methylamino]butylamino]hexanoylamino]methyl]benzamide
CID 24883370
N-(2-aminophenyl)-4-methylbenzamide;(E)-2-(4-fluorophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 143788229
N-(2-aminophenyl)-4-[[(2-phenylacetyl)amino]methyl]benzamide
CID 11348920
N-(2-amino-5-methylphenyl)-4-methylsulfanylbenzamide
CID 112557228
N-[(Z)-3-(benzylamino)-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 7463615
4-[[[(E)-3-(4-fluorophenyl)-2-phenylprop-2-enoyl]amino]methyl]-N-hydroxybenzamide
CID 25265745
N-(2-aminophenyl)-4-[(3,5-dimethylanilino)methyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[[(E)-2-(4-methylphenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]methyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[[[(E)-2-(4-methylphenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]methyl]benzamide (CID 25265023) is N-(2-aminophenyl)-4-[[[(E)-2-(4-methylphenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]methyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[[[(E)-2-(4-methylphenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]methyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[[[(E)-2-(4-methylphenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]methyl]benzamide is CSc1ccc(/C=C(/C(=O)NCc2ccc(C(=O)Nc3ccccc3N)cc2)c2ccc(C)cc2)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-[[[(E)-2-(4-methylphenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]methyl]benzamide?
The InChIKey is MNQWCPVBUVYTHK-ZXVVBBHZSA-N. The full InChI is InChI=1S/C31H29N3O2S/c1-21-7-13-24(14-8-21)27(19-22-11-17-26(37-2)18-12-22)31(36)33-20-23-9-15-25(16-10-23)30(35)34-29-6-4-3-5-28(29)32/h3-19H,20,32H2,1-2H3,(H,33,36)(H,34,35)/b27-19+.
What are the key properties of N-(2-aminophenyl)-4-[[[(E)-2-(4-methylphenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]methyl]benzamide?
N-(2-aminophenyl)-4-[[[(E)-2-(4-methylphenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]methyl]benzamide has a molecular weight of 507.66 g/mol, XLogP of 6.41, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[[[(E)-2-(4-methylphenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]methyl]benzamide is sourced from PubChem (CID 25265023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).