(Z)-N-(4-amino-3-chlorophenyl)-3-(3-bromoanilino)-2-cyanoprop-2-enamide

C16H12BrClN4O — CID 108859670

IUPAC(Z)-N-(4-amino-3-chlorophenyl)-3-(3-bromoanilino)-2-cyanoprop-2-enamide
SMILESN#C/C(=C/Nc1cccc(Br)c1)C(=O)Nc1ccc(N)c(Cl)c1
InChIInChI=1S/C16H12BrClN4O/c17-11-2-1-3-12(6-11)21-9-10(8-19)16(23)22-13-4-5-15(20)14(18)7-13/h1-7,9,21H,20H2,(H,22,23)/b10-9-
InChIKeyHDVUIJZSINOBSY-KTKRTIGZSA-N
MW391.66 g/mol
LogP4.14
Rot. Bonds4

About (Z)-N-(4-amino-3-chlorophenyl)-3-(3-bromoanilino)-2-cyanoprop-2-enamide

(Z)-N-(4-amino-3-chlorophenyl)-3-(3-bromoanilino)-2-cyanoprop-2-enamide (PubChem CID 108859670) has the molecular formula C16H12BrClN4O and a molecular weight of 391.66 g/mol. Its IUPAC name is (Z)-N-(4-amino-3-chlorophenyl)-3-(3-bromoanilino)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(4-amino-3-chlorophenyl)-3-(3-bromoanilino)-2-cyanoprop-2-enamide
PubChem CID108859670
Molecular FormulaC16H12BrClN4O
Molecular Weight391.66 g/mol
Exact Mass389.99
IUPAC Name(Z)-N-(4-amino-3-chlorophenyl)-3-(3-bromoanilino)-2-cyanoprop-2-enamide
SMILESN#C/C(=C/Nc1cccc(Br)c1)C(=O)Nc1ccc(N)c(Cl)c1
InChIInChI=1S/C16H12BrClN4O/c17-11-2-1-3-12(6-11)21-9-10(8-19)16(23)22-13-4-5-15(20)14(18)7-13/h1-7,9,21H,20H2,(H,22,23)/b10-9-
InChIKeyHDVUIJZSINOBSY-KTKRTIGZSA-N
XLogP4.14
TPSA90.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.66
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-(4-amino-3-chlorophenyl)-N-(3-bromophenyl)oxamide
CID 108516155
(Z)-N-(4-acetylphenyl)-3-(4-amino-3-chloroanilino)-2-cyanoprop-2-enamide
CID 108856337
(Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enamide
CID 108859834
(Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-(2,5-dichloroanilino)prop-2-enamide
CID 108859256
(Z)-3-(3-chloro-4-methylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858474
(Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-(propan-2-ylamino)prop-2-enamide
CID 108859278
(Z)-3-(3-chloroanilino)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 46920705
(Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide
CID 108859488
(Z)-3-(3-acetylanilino)-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide
CID 108821752
(Z)-3-(3-chloro-4-fluoroanilino)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 108860528
(Z)-N-(4-amino-3-chlorophenyl)-3-(3H-benzimidazol-5-ylamino)-2-cyanoprop-2-enamide
CID 108859662
(Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-(2-methoxyanilino)prop-2-enamide
CID 108859232

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-amino-3-chlorophenyl)-3-(3-bromoanilino)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-N-(4-amino-3-chlorophenyl)-3-(3-bromoanilino)-2-cyanoprop-2-enamide (CID 108859670) is (Z)-N-(4-amino-3-chlorophenyl)-3-(3-bromoanilino)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-N-(4-amino-3-chlorophenyl)-3-(3-bromoanilino)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-N-(4-amino-3-chlorophenyl)-3-(3-bromoanilino)-2-cyanoprop-2-enamide is N#C/C(=C/Nc1cccc(Br)c1)C(=O)Nc1ccc(N)c(Cl)c1.
What is the InChIKey of (Z)-N-(4-amino-3-chlorophenyl)-3-(3-bromoanilino)-2-cyanoprop-2-enamide?
The InChIKey is HDVUIJZSINOBSY-KTKRTIGZSA-N. The full InChI is InChI=1S/C16H12BrClN4O/c17-11-2-1-3-12(6-11)21-9-10(8-19)16(23)22-13-4-5-15(20)14(18)7-13/h1-7,9,21H,20H2,(H,22,23)/b10-9-.
What are the key properties of (Z)-N-(4-amino-3-chlorophenyl)-3-(3-bromoanilino)-2-cyanoprop-2-enamide?
(Z)-N-(4-amino-3-chlorophenyl)-3-(3-bromoanilino)-2-cyanoprop-2-enamide has a molecular weight of 391.66 g/mol, XLogP of 4.14, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4-amino-3-chlorophenyl)-3-(3-bromoanilino)-2-cyanoprop-2-enamide is sourced from PubChem (CID 108859670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).