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

C22H20BrN3O — CID 66893975

IUPACN-(2-aminophenyl)-3-[4-[(4-bromoanilino)methyl]phenyl]prop-2-enamide
SMILESNc1ccccc1NC(=O)C=Cc1ccc(CNc2ccc(Br)cc2)cc1
InChIInChI=1S/C22H20BrN3O/c23-18-10-12-19(13-11-18)25-15-17-7-5-16(6-8-17)9-14-22(27)26-21-4-2-1-3-20(21)24/h1-14,25H,15,24H2,(H,26,27)
InChIKeyVYHBEQMEELULGM-UHFFFAOYSA-N
MW422.33 g/mol
LogP5.30
Rot. Bonds6

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

N-(2-aminophenyl)-3-[4-[(4-bromoanilino)methyl]phenyl]prop-2-enamide (PubChem CID 66893975) has the molecular formula C22H20BrN3O and a molecular weight of 422.33 g/mol. Its IUPAC name is N-(2-aminophenyl)-3-[4-[(4-bromoanilino)methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-3-[4-[(4-bromoanilino)methyl]phenyl]prop-2-enamide
PubChem CID66893975
Molecular FormulaC22H20BrN3O
Molecular Weight422.33 g/mol
Exact Mass421.08
IUPAC NameN-(2-aminophenyl)-3-[4-[(4-bromoanilino)methyl]phenyl]prop-2-enamide
SMILESNc1ccccc1NC(=O)C=Cc1ccc(CNc2ccc(Br)cc2)cc1
InChIInChI=1S/C22H20BrN3O/c23-18-10-12-19(13-11-18)25-15-17-7-5-16(6-8-17)9-14-22(27)26-21-4-2-1-3-20(21)24/h1-14,25H,15,24H2,(H,26,27)
InChIKeyVYHBEQMEELULGM-UHFFFAOYSA-N
XLogP5.30
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.33
LogP ≤ 55.30
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-(2-aminophenyl)-3-(4-bromophenyl)prop-2-enamide
CID 69082586
(E)-N-(2-aminophenyl)-3-(4-bromophenyl)prop-2-enamide
CID 20786027
N-(2-aminophenyl)-3-[4-[(3-chloroanilino)methyl]phenyl]prop-2-enamide
CID 66893901
(E)-N-(2-aminophenyl)-3-[4-[(naphthalen-1-ylamino)methyl]phenyl]prop-2-enamide
CID 20785972
(Z)-N-(2-aminophenyl)-3-[4-[(2-methoxyanilino)methyl]phenyl]prop-2-enamide
CID 66893904
(E)-N-(2-aminophenyl)-3-[4-[(3-sulfamoylanilino)methyl]phenyl]prop-2-enamide
CID 20786001
(E)-N-(2-aminophenyl)-3-[3-(anilinomethyl)phenyl]prop-2-enamide
CID 139368358
(E)-N-(2-aminophenyl)-3-[4-[[3-(2-hydroxyethoxy)anilino]methyl]phenyl]prop-2-enamide
CID 20785981
N-(2-aminophenyl)-3-[4-[2-(4-bromoanilino)-1-[2-(dimethylamino)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide
CID 68513621
(E)-3-[4-[(1-adamantylamino)methyl]phenyl]-N-(2-aminophenyl)prop-2-enamide
CID 46199541
4-[4-[3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-bromophenyl)-1-propan-2-ylpyrrolidine-3-carboxamide
CID 75230820
N-(2-aminophenyl)-3-[2-[(4-methoxyphenyl)methylamino]pyrimidin-5-yl]prop-2-enamide
CID 66893848

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-3-[4-[(4-bromoanilino)methyl]phenyl]prop-2-enamide?
The IUPAC name of N-(2-aminophenyl)-3-[4-[(4-bromoanilino)methyl]phenyl]prop-2-enamide (CID 66893975) is N-(2-aminophenyl)-3-[4-[(4-bromoanilino)methyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-(2-aminophenyl)-3-[4-[(4-bromoanilino)methyl]phenyl]prop-2-enamide?
The canonical SMILES for N-(2-aminophenyl)-3-[4-[(4-bromoanilino)methyl]phenyl]prop-2-enamide is Nc1ccccc1NC(=O)C=Cc1ccc(CNc2ccc(Br)cc2)cc1.
What is the InChIKey of N-(2-aminophenyl)-3-[4-[(4-bromoanilino)methyl]phenyl]prop-2-enamide?
The InChIKey is VYHBEQMEELULGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN3O/c23-18-10-12-19(13-11-18)25-15-17-7-5-16(6-8-17)9-14-22(27)26-21-4-2-1-3-20(21)24/h1-14,25H,15,24H2,(H,26,27).
What are the key properties of N-(2-aminophenyl)-3-[4-[(4-bromoanilino)methyl]phenyl]prop-2-enamide?
N-(2-aminophenyl)-3-[4-[(4-bromoanilino)methyl]phenyl]prop-2-enamide has a molecular weight of 422.33 g/mol, XLogP of 5.30, 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-[(4-bromoanilino)methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 66893975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).