(Z)-3-[(3-bromophenyl)methylamino]-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide

C23H18BrN3O2 — CID 108849850

IUPAC(Z)-3-[(3-bromophenyl)methylamino]-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide
SMILESN#C/C(=C/NCc1cccc(Br)c1)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C23H18BrN3O2/c24-19-6-4-5-17(13-19)15-26-16-18(14-25)23(28)27-20-9-11-22(12-10-20)29-21-7-2-1-3-8-21/h1-13,16,26H,15H2,(H,27,28)/b18-16-
InChIKeyBRSQKEYGUASJHU-VLGSPTGOSA-N
MW448.32 g/mol
LogP5.38
Rot. Bonds7

About (Z)-3-[(3-bromophenyl)methylamino]-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide

(Z)-3-[(3-bromophenyl)methylamino]-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide (PubChem CID 108849850) has the molecular formula C23H18BrN3O2 and a molecular weight of 448.32 g/mol. Its IUPAC name is (Z)-3-[(3-bromophenyl)methylamino]-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[(3-bromophenyl)methylamino]-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide
PubChem CID108849850
Molecular FormulaC23H18BrN3O2
Molecular Weight448.32 g/mol
Exact Mass447.06
IUPAC Name(Z)-3-[(3-bromophenyl)methylamino]-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide
SMILESN#C/C(=C/NCc1cccc(Br)c1)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C23H18BrN3O2/c24-19-6-4-5-17(13-19)15-26-16-18(14-25)23(28)27-20-9-11-22(12-10-20)29-21-7-2-1-3-8-21/h1-13,16,26H,15H2,(H,27,28)/b18-16-
InChIKeyBRSQKEYGUASJHU-VLGSPTGOSA-N
XLogP5.38
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.32
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-(4-bromophenyl)-3-[(3-bromophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108816011
(Z)-3-[(3-bromophenyl)methylamino]-2-cyano-N-(4-nitrophenyl)prop-2-enamide
CID 108853197
(Z)-3-[(3-bromophenyl)methylamino]-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858790
(Z)-2-cyano-3-(4-phenoxyanilino)-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849606
(Z)-3-[(4-bromo-2-pyridinyl)amino]-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849871
(Z)-2-cyano-3-[(3-methoxyphenyl)methylamino]-N-(4-methylphenyl)prop-2-enamide
CID 108817499
(Z)-N-(4-aminophenyl)-2-cyano-3-[(3-methoxyphenyl)methylamino]prop-2-enamide
CID 108818245
(Z)-2-cyano-3-(3-fluoroanilino)-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849791
(Z)-2-cyano-N-(4-hydroxyphenyl)-3-(4-phenoxyanilino)prop-2-enamide
CID 108827325
(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 108817513
(Z)-2-cyano-3-(2,6-dimethylanilino)-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849808
3-[[(Z)-3-(benzylamino)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108816120

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(3-bromophenyl)methylamino]-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-[(3-bromophenyl)methylamino]-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide (CID 108849850) is (Z)-3-[(3-bromophenyl)methylamino]-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[(3-bromophenyl)methylamino]-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[(3-bromophenyl)methylamino]-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide is N#C/C(=C/NCc1cccc(Br)c1)C(=O)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of (Z)-3-[(3-bromophenyl)methylamino]-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide?
The InChIKey is BRSQKEYGUASJHU-VLGSPTGOSA-N. The full InChI is InChI=1S/C23H18BrN3O2/c24-19-6-4-5-17(13-19)15-26-16-18(14-25)23(28)27-20-9-11-22(12-10-20)29-21-7-2-1-3-8-21/h1-13,16,26H,15H2,(H,27,28)/b18-16-.
What are the key properties of (Z)-3-[(3-bromophenyl)methylamino]-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide?
(Z)-3-[(3-bromophenyl)methylamino]-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide has a molecular weight of 448.32 g/mol, XLogP of 5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(3-bromophenyl)methylamino]-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide is sourced from PubChem (CID 108849850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).