N-(2-aminophenyl)-3-[4-[(3-chloroanilino)methyl]phenyl]prop-2-enamide

C22H20ClN3O — CID 66893901

IUPACN-(2-aminophenyl)-3-[4-[(3-chloroanilino)methyl]phenyl]prop-2-enamide
SMILESNc1ccccc1NC(=O)C=Cc1ccc(CNc2cccc(Cl)c2)cc1
InChIInChI=1S/C22H20ClN3O/c23-18-4-3-5-19(14-18)25-15-17-10-8-16(9-11-17)12-13-22(27)26-21-7-2-1-6-20(21)24/h1-14,25H,15,24H2,(H,26,27)
InChIKeyFNBPELCUJKTQLE-UHFFFAOYSA-N
MW377.88 g/mol
LogP5.19
Rot. Bonds6

About N-(2-aminophenyl)-3-[4-[(3-chloroanilino)methyl]phenyl]prop-2-enamide

N-(2-aminophenyl)-3-[4-[(3-chloroanilino)methyl]phenyl]prop-2-enamide (PubChem CID 66893901) has the molecular formula C22H20ClN3O and a molecular weight of 377.88 g/mol. Its IUPAC name is N-(2-aminophenyl)-3-[4-[(3-chloroanilino)methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-3-[4-[(3-chloroanilino)methyl]phenyl]prop-2-enamide
PubChem CID66893901
Molecular FormulaC22H20ClN3O
Molecular Weight377.88 g/mol
Exact Mass377.13
IUPAC NameN-(2-aminophenyl)-3-[4-[(3-chloroanilino)methyl]phenyl]prop-2-enamide
SMILESNc1ccccc1NC(=O)C=Cc1ccc(CNc2cccc(Cl)c2)cc1
InChIInChI=1S/C22H20ClN3O/c23-18-4-3-5-19(14-18)25-15-17-10-8-16(9-11-17)12-13-22(27)26-21-7-2-1-6-20(21)24/h1-14,25H,15,24H2,(H,26,27)
InChIKeyFNBPELCUJKTQLE-UHFFFAOYSA-N
XLogP5.19
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.88
LogP ≤ 55.19
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

(E)-N-(2-aminophenyl)-3-[4-[(3-sulfamoylanilino)methyl]phenyl]prop-2-enamide
CID 20786001
(E)-N-(2-aminophenyl)-3-[4-[[3-(2-hydroxyethoxy)anilino]methyl]phenyl]prop-2-enamide
CID 20785981
N-(2-aminophenyl)-3-[4-[(4-bromoanilino)methyl]phenyl]prop-2-enamide
CID 66893975
(E)-N-(2-aminophenyl)-3-[4-[(naphthalen-1-ylamino)methyl]phenyl]prop-2-enamide
CID 20785972
(E)-N-(2-aminophenyl)-3-[3-(anilinomethyl)phenyl]prop-2-enamide
CID 139368358
(Z)-N-(2-aminophenyl)-3-[4-[(2-methoxyanilino)methyl]phenyl]prop-2-enamide
CID 66893904
(E)-N-(2-aminophenyl)-3-[3-[(3-propan-2-yloxyanilino)methyl]phenyl]prop-2-enamide
CID 139377799
(3R,4S)-4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(3-chlorophenyl)-1-methylpyrrolidine-3-carboxamide
CID 71460843
(E)-N-(2-aminophenyl)-3-[4-[[6-(benzylamino)-2-chloropurin-9-yl]methyl]phenyl]prop-2-enamide
CID 162672222
(E)-N-(2-aminophenyl)-3-(4-bromophenyl)prop-2-enamide
CID 20786027
N-(2-aminophenyl)-3-(4-bromophenyl)prop-2-enamide
CID 69082586
(E)-3-[4-[(1-adamantylmethylamino)methyl]phenyl]-N-(2-aminophenyl)prop-2-enamide
CID 118699503

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-3-[4-[(3-chloroanilino)methyl]phenyl]prop-2-enamide?
The IUPAC name of N-(2-aminophenyl)-3-[4-[(3-chloroanilino)methyl]phenyl]prop-2-enamide (CID 66893901) is N-(2-aminophenyl)-3-[4-[(3-chloroanilino)methyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-(2-aminophenyl)-3-[4-[(3-chloroanilino)methyl]phenyl]prop-2-enamide?
The canonical SMILES for N-(2-aminophenyl)-3-[4-[(3-chloroanilino)methyl]phenyl]prop-2-enamide is Nc1ccccc1NC(=O)C=Cc1ccc(CNc2cccc(Cl)c2)cc1.
What is the InChIKey of N-(2-aminophenyl)-3-[4-[(3-chloroanilino)methyl]phenyl]prop-2-enamide?
The InChIKey is FNBPELCUJKTQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O/c23-18-4-3-5-19(14-18)25-15-17-10-8-16(9-11-17)12-13-22(27)26-21-7-2-1-6-20(21)24/h1-14,25H,15,24H2,(H,26,27).
What are the key properties of N-(2-aminophenyl)-3-[4-[(3-chloroanilino)methyl]phenyl]prop-2-enamide?
N-(2-aminophenyl)-3-[4-[(3-chloroanilino)methyl]phenyl]prop-2-enamide has a molecular weight of 377.88 g/mol, XLogP of 5.19, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-3-[4-[(3-chloroanilino)methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 66893901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).