(Z)-3-(3-bromoanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide

C17H13BrClN3O — CID 108839732

IUPAC(Z)-3-(3-bromoanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
SMILESN#C/C(=C/Nc1cccc(Br)c1)C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C17H13BrClN3O/c18-14-2-1-3-16(8-14)21-11-13(9-20)17(23)22-10-12-4-6-15(19)7-5-12/h1-8,11,21H,10H2,(H,22,23)/b13-11-
InChIKeyMFDOKBFQXSNHFY-QBFSEMIESA-N
MW390.67 g/mol
LogP4.24
Rot. Bonds5

About (Z)-3-(3-bromoanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide

(Z)-3-(3-bromoanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide (PubChem CID 108839732) has the molecular formula C17H13BrClN3O and a molecular weight of 390.67 g/mol. Its IUPAC name is (Z)-3-(3-bromoanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(3-bromoanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
PubChem CID108839732
Molecular FormulaC17H13BrClN3O
Molecular Weight390.67 g/mol
Exact Mass388.99
IUPAC Name(Z)-3-(3-bromoanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
SMILESN#C/C(=C/Nc1cccc(Br)c1)C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C17H13BrClN3O/c18-14-2-1-3-16(8-14)21-11-13(9-20)17(23)22-10-12-4-6-15(19)7-5-12/h1-8,11,21H,10H2,(H,22,23)/b13-11-
InChIKeyMFDOKBFQXSNHFY-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-[(4-chlorophenyl)methyl]-2-cyano-3-(3-methoxyanilino)prop-2-enamide
CID 108839639
(Z)-3-(4-amino-3-chloroanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108839617
(Z)-3-(3-bromoanilino)-2-cyano-N-propylprop-2-enamide
CID 108820383
(Z)-3-(3-bromoanilino)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 108863478
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(2,5-difluoroanilino)prop-2-enamide
CID 108839816
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(naphthalen-1-ylamino)prop-2-enamide
CID 108839715
(Z)-N-benzyl-2-cyano-3-(3-hydroxyanilino)prop-2-enamide
CID 108842100
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enamide
CID 108839814
(Z)-3-(2-bromo-4-methylanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108839801
(Z)-3-(3-acetylanilino)-N-benzyl-2-cyanoprop-2-enamide
CID 108842189
(Z)-3-(5-chloro-2-methylanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108839591
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(2-cyanoanilino)prop-2-enamide
CID 108839528

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-bromoanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-(3-bromoanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide (CID 108839732) is (Z)-3-(3-bromoanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-(3-bromoanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-(3-bromoanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide is N#C/C(=C/Nc1cccc(Br)c1)C(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of (Z)-3-(3-bromoanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide?
The InChIKey is MFDOKBFQXSNHFY-QBFSEMIESA-N. The full InChI is InChI=1S/C17H13BrClN3O/c18-14-2-1-3-16(8-14)21-11-13(9-20)17(23)22-10-12-4-6-15(19)7-5-12/h1-8,11,21H,10H2,(H,22,23)/b13-11-.
What are the key properties of (Z)-3-(3-bromoanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide?
(Z)-3-(3-bromoanilino)-N-[(4-chlorophenyl)methyl]-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-(3-bromoanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 108839732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).