(Z)-3-[(2-bromophenyl)methylamino]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide

C17H13BrClN3O — CID 108860604

IUPAC(Z)-3-[(2-bromophenyl)methylamino]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
SMILESN#C/C(=C/NCc1ccccc1Br)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C17H13BrClN3O/c18-16-7-2-1-4-12(16)10-21-11-13(9-20)17(23)22-15-6-3-5-14(19)8-15/h1-8,11,21H,10H2,(H,22,23)/b13-11-
InChIKeyMIFFSOVVJCHGOB-QBFSEMIESA-N
MW390.67 g/mol
LogP4.24
Rot. Bonds5

About (Z)-3-[(2-bromophenyl)methylamino]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide

(Z)-3-[(2-bromophenyl)methylamino]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide (PubChem CID 108860604) has the molecular formula C17H13BrClN3O and a molecular weight of 390.67 g/mol. Its IUPAC name is (Z)-3-[(2-bromophenyl)methylamino]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[(2-bromophenyl)methylamino]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
PubChem CID108860604
Molecular FormulaC17H13BrClN3O
Molecular Weight390.67 g/mol
Exact Mass388.99
IUPAC Name(Z)-3-[(2-bromophenyl)methylamino]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
SMILESN#C/C(=C/NCc1ccccc1Br)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C17H13BrClN3O/c18-16-7-2-1-4-12(16)10-21-11-13(9-20)17(23)22-15-6-3-5-14(19)8-15/h1-8,11,21H,10H2,(H,22,23)/b13-11-
InChIKeyMIFFSOVVJCHGOB-QBFSEMIESA-N
XLogP4.24
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.67
LogP ≤ 54.24
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-(3-chlorophenyl)-2-cyano-3-[(2-methoxyphenyl)methylamino]prop-2-enamide
CID 108860546
(Z)-3-(2-bromoanilino)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 46920712
(Z)-N-(3-chlorophenyl)-3-[(4-chlorophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108860367
(Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 108820853
(Z)-N-(4-acetylphenyl)-3-[(2-bromophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108856549
(Z)-3-(3-chloroanilino)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 46920705
(Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855430
(Z)-N-(3-chlorophenyl)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enamide
CID 108860605
(Z)-N-(3-acetylphenyl)-3-[(2-chlorophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108856646
(Z)-3-[2-(4-bromophenyl)ethylamino]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 108860623
(Z)-3-(2-chloroanilino)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 46920704
(Z)-N-(3-chlorophenyl)-2-cyano-3-(2-hydroxyanilino)prop-2-enamide
CID 108860407

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(2-bromophenyl)methylamino]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-[(2-bromophenyl)methylamino]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide (CID 108860604) is (Z)-3-[(2-bromophenyl)methylamino]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-[(2-bromophenyl)methylamino]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-[(2-bromophenyl)methylamino]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide is N#C/C(=C/NCc1ccccc1Br)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of (Z)-3-[(2-bromophenyl)methylamino]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide?
The InChIKey is MIFFSOVVJCHGOB-QBFSEMIESA-N. The full InChI is InChI=1S/C17H13BrClN3O/c18-16-7-2-1-4-12(16)10-21-11-13(9-20)17(23)22-15-6-3-5-14(19)8-15/h1-8,11,21H,10H2,(H,22,23)/b13-11-.
What are the key properties of (Z)-3-[(2-bromophenyl)methylamino]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide?
(Z)-3-[(2-bromophenyl)methylamino]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide has a molecular weight of 390.67 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(2-bromophenyl)methylamino]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 108860604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).