2-methyl-N-[(E)-1-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]ethylideneamino]benzamide

C26H25N3O2 — CID 40556391

IUPAC2-methyl-N-[(E)-1-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]ethylideneamino]benzamide
SMILESC/C(=N\NC(=O)c1ccccc1C)c1cccc(NC(=O)/C=C/c2ccc(C)cc2)c1
InChIInChI=1S/C26H25N3O2/c1-18-11-13-21(14-12-18)15-16-25(30)27-23-9-6-8-22(17-23)20(3)28-29-26(31)24-10-5-4-7-19(24)2/h4-17H,1-3H3,(H,27,30)(H,29,31)/b16-15+,28-20+
InChIKeyXSVGXTHODVMZON-DBLDPOLKSA-N
MW411.51 g/mol
LogP5.11
Rot. Bonds6

About 2-methyl-N-[(E)-1-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]ethylideneamino]benzamide

2-methyl-N-[(E)-1-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]ethylideneamino]benzamide (PubChem CID 40556391) has the molecular formula C26H25N3O2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 2-methyl-N-[(E)-1-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]ethylideneamino]benzamide.

Molecular Properties

Compound Name2-methyl-N-[(E)-1-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]ethylideneamino]benzamide
PubChem CID40556391
Molecular FormulaC26H25N3O2
Molecular Weight411.51 g/mol
Exact Mass411.19
IUPAC Name2-methyl-N-[(E)-1-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]ethylideneamino]benzamide
SMILESC/C(=N\NC(=O)c1ccccc1C)c1cccc(NC(=O)/C=C/c2ccc(C)cc2)c1
InChIInChI=1S/C26H25N3O2/c1-18-11-13-21(14-12-18)15-16-25(30)27-23-9-6-8-22(17-23)20(3)28-29-26(31)24-10-5-4-7-19(24)2/h4-17H,1-3H3,(H,27,30)(H,29,31)/b16-15+,28-20+
InChIKeyXSVGXTHODVMZON-DBLDPOLKSA-N
XLogP5.11
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.51
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(3-acetamidophenyl)-3-(4-methylphenyl)prop-2-enamide
CID 7741781
2-hydroxy-N-[(E)-1-[3-[(3-methylbenzoyl)amino]phenyl]ethylideneamino]benzamide
CID 25237435
N-[(Z)-1-(3-acetamidophenyl)ethylideneamino]-2-hydroxybenzamide
CID 9077930
(2R)-2-phenyl-N-[(E)-1-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]ethylideneamino]butanamide
CID 40574089
N-(4-fluorophenyl)-3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]benzamide
CID 26158897
2-methyl-N-[1-[4-[C-methyl-N-[(2-methylbenzoyl)amino]carbonimidoyl]phenyl]ethylideneamino]benzamide
CID 6792340
N-methyl-3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-N-phenylbenzamide
CID 17227789
2-hydroxy-3-methyl-N-[(E)-1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide
CID 17126801
4-tert-butyl-N-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]benzamide
CID 17232322
N-methyl-3-[[(E)-3-(3-phenylphenyl)prop-2-enoyl]amino]benzamide
CID 38924103
N-(3-acetylphenyl)-3-(4-bromophenyl)prop-2-enamide
CID 896669
N-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17235148

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(E)-1-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]ethylideneamino]benzamide?
The IUPAC name of 2-methyl-N-[(E)-1-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]ethylideneamino]benzamide (CID 40556391) is 2-methyl-N-[(E)-1-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]ethylideneamino]benzamide.
What is the SMILES notation for 2-methyl-N-[(E)-1-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]ethylideneamino]benzamide?
The canonical SMILES for 2-methyl-N-[(E)-1-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]ethylideneamino]benzamide is C/C(=N\NC(=O)c1ccccc1C)c1cccc(NC(=O)/C=C/c2ccc(C)cc2)c1.
What is the InChIKey of 2-methyl-N-[(E)-1-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]ethylideneamino]benzamide?
The InChIKey is XSVGXTHODVMZON-DBLDPOLKSA-N. The full InChI is InChI=1S/C26H25N3O2/c1-18-11-13-21(14-12-18)15-16-25(30)27-23-9-6-8-22(17-23)20(3)28-29-26(31)24-10-5-4-7-19(24)2/h4-17H,1-3H3,(H,27,30)(H,29,31)/b16-15+,28-20+.
What are the key properties of 2-methyl-N-[(E)-1-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]ethylideneamino]benzamide?
2-methyl-N-[(E)-1-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]ethylideneamino]benzamide has a molecular weight of 411.51 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(E)-1-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]ethylideneamino]benzamide is sourced from PubChem (CID 40556391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).