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

C18H16BrN3O — CID 108858790

IUPAC(Z)-3-[(3-bromophenyl)methylamino]-2-cyano-N-(3-methylphenyl)prop-2-enamide
SMILESCc1cccc(NC(=O)/C(C#N)=C\NCc2cccc(Br)c2)c1
InChIInChI=1S/C18H16BrN3O/c1-13-4-2-7-17(8-13)22-18(23)15(10-20)12-21-11-14-5-3-6-16(19)9-14/h2-9,12,21H,11H2,1H3,(H,22,23)/b15-12-
InChIKeyVJQZIWBORMPHEK-QINSGFPZSA-N
MW370.25 g/mol
LogP3.89
Rot. Bonds5

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

(Z)-3-[(3-bromophenyl)methylamino]-2-cyano-N-(3-methylphenyl)prop-2-enamide (PubChem CID 108858790) has the molecular formula C18H16BrN3O and a molecular weight of 370.25 g/mol. Its IUPAC name is (Z)-3-[(3-bromophenyl)methylamino]-2-cyano-N-(3-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[(3-bromophenyl)methylamino]-2-cyano-N-(3-methylphenyl)prop-2-enamide
PubChem CID108858790
Molecular FormulaC18H16BrN3O
Molecular Weight370.25 g/mol
Exact Mass369.05
IUPAC Name(Z)-3-[(3-bromophenyl)methylamino]-2-cyano-N-(3-methylphenyl)prop-2-enamide
SMILESCc1cccc(NC(=O)/C(C#N)=C\NCc2cccc(Br)c2)c1
InChIInChI=1S/C18H16BrN3O/c1-13-4-2-7-17(8-13)22-18(23)15(10-20)12-21-11-14-5-3-6-16(19)9-14/h2-9,12,21H,11H2,1H3,(H,22,23)/b15-12-
InChIKeyVJQZIWBORMPHEK-QINSGFPZSA-N
XLogP3.89
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.25
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-N-(3-chlorophenyl)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enamide
CID 108860605
(Z)-3-[(3-bromophenyl)methylamino]-2-cyano-N-(4-nitrophenyl)prop-2-enamide
CID 108853197
(Z)-N-(4-acetylphenyl)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enamide
CID 108856550
(Z)-3-(4-bromoanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858457
(Z)-3-[(3-bromophenyl)methylamino]-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849850
(Z)-3-[(3-bromophenyl)methylamino]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 108823842
(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 108817513
(Z)-3-(4-bromo-2-methylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858758
3-[[(Z)-3-(benzylamino)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108816120
(Z)-2-cyano-N-(3-methylphenyl)-3-(naphthalen-1-ylamino)prop-2-enamide
CID 108858673
(Z)-N-tert-butyl-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enamide
CID 108837965

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(3-bromophenyl)methylamino]-2-cyano-N-(3-methylphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-[(3-bromophenyl)methylamino]-2-cyano-N-(3-methylphenyl)prop-2-enamide (CID 108858790) is (Z)-3-[(3-bromophenyl)methylamino]-2-cyano-N-(3-methylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[(3-bromophenyl)methylamino]-2-cyano-N-(3-methylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[(3-bromophenyl)methylamino]-2-cyano-N-(3-methylphenyl)prop-2-enamide is Cc1cccc(NC(=O)/C(C#N)=C\NCc2cccc(Br)c2)c1.
What is the InChIKey of (Z)-3-[(3-bromophenyl)methylamino]-2-cyano-N-(3-methylphenyl)prop-2-enamide?
The InChIKey is VJQZIWBORMPHEK-QINSGFPZSA-N. The full InChI is InChI=1S/C18H16BrN3O/c1-13-4-2-7-17(8-13)22-18(23)15(10-20)12-21-11-14-5-3-6-16(19)9-14/h2-9,12,21H,11H2,1H3,(H,22,23)/b15-12-.
What are the key properties of (Z)-3-[(3-bromophenyl)methylamino]-2-cyano-N-(3-methylphenyl)prop-2-enamide?
(Z)-3-[(3-bromophenyl)methylamino]-2-cyano-N-(3-methylphenyl)prop-2-enamide has a molecular weight of 370.25 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(3-bromophenyl)methylamino]-2-cyano-N-(3-methylphenyl)prop-2-enamide is sourced from PubChem (CID 108858790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).