N-[3-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-4-methylbenzamide

C23H21N3O2 — CID 45255726

IUPACN-[3-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cccc(/C=C/C(=O)Nc3ccccc3N)c2)cc1
InChIInChI=1S/C23H21N3O2/c1-16-9-12-18(13-10-16)23(28)25-19-6-4-5-17(15-19)11-14-22(27)26-21-8-3-2-7-20(21)24/h2-15H,24H2,1H3,(H,25,28)(H,26,27)/b14-11+
InChIKeyNJOUPPIXFPGPCY-SDNWHVSQSA-N
MW371.44 g/mol
LogP4.48
Rot. Bonds5

About N-[3-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-4-methylbenzamide

N-[3-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-4-methylbenzamide (PubChem CID 45255726) has the molecular formula C23H21N3O2 and a molecular weight of 371.44 g/mol. Its IUPAC name is N-[3-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-4-methylbenzamide
PubChem CID45255726
Molecular FormulaC23H21N3O2
Molecular Weight371.44 g/mol
Exact Mass371.16
IUPAC NameN-[3-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cccc(/C=C/C(=O)Nc3ccccc3N)c2)cc1
InChIInChI=1S/C23H21N3O2/c1-16-9-12-18(13-10-16)23(28)25-19-6-4-5-17(15-19)11-14-22(27)26-21-8-3-2-7-20(21)24/h2-15H,24H2,1H3,(H,25,28)(H,26,27)/b14-11+
InChIKeyNJOUPPIXFPGPCY-SDNWHVSQSA-N
XLogP4.48
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[3-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]phenyl]benzamide
CID 73388672
4-tert-butyl-N-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]benzamide
CID 17232322
(E)-N-(2-aminophenyl)-3-(3-methoxyphenyl)prop-2-enamide
CID 28867841
N-(3-formylphenyl)-4-methylbenzamide
CID 2339361
(E)-N-(2-aminophenyl)-3-[3-(anilinomethyl)phenyl]prop-2-enamide
CID 139368358
N-(2-aminophenyl)-3-[4-[(4-methylphenyl)sulfamoyl]phenyl]prop-2-enamide
CID 85314407
(E)-N-(2-aminophenyl)-3-[4-[(4-methylphenyl)sulfinylcarbonylamino]phenyl]prop-2-enamide
CID 142166420
ethyl [4-[[3-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930897
(E)-N-(3-acetamidophenyl)-3-(4-methylphenyl)prop-2-enamide
CID 7741781
(Z)-3-(3-methylphenyl)-N-phenylprop-2-enamide
CID 97305777
N-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17235148
4-methyl-N-[3-[[2-(3-phenylprop-2-enoylamino)propanoylamino]methyl]phenyl]benzamide
CID 55946553

Frequently Asked Questions

What is the IUPAC name of N-[3-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-4-methylbenzamide?
The IUPAC name of N-[3-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-4-methylbenzamide (CID 45255726) is N-[3-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-4-methylbenzamide.
What is the SMILES notation for N-[3-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-4-methylbenzamide?
The canonical SMILES for N-[3-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cccc(/C=C/C(=O)Nc3ccccc3N)c2)cc1.
What is the InChIKey of N-[3-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-4-methylbenzamide?
The InChIKey is NJOUPPIXFPGPCY-SDNWHVSQSA-N. The full InChI is InChI=1S/C23H21N3O2/c1-16-9-12-18(13-10-16)23(28)25-19-6-4-5-17(15-19)11-14-22(27)26-21-8-3-2-7-20(21)24/h2-15H,24H2,1H3,(H,25,28)(H,26,27)/b14-11+.
What are the key properties of N-[3-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-4-methylbenzamide?
N-[3-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-4-methylbenzamide has a molecular weight of 371.44 g/mol, XLogP of 4.48, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-4-methylbenzamide is sourced from PubChem (CID 45255726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).