(Z)-N-(4-bromophenyl)-3-(4-chloro-2,5-dimethoxyanilino)-2-cyanoprop-2-enamide

C18H15BrClN3O3 — CID 108815962

IUPAC(Z)-N-(4-bromophenyl)-3-(4-chloro-2,5-dimethoxyanilino)-2-cyanoprop-2-enamide
SMILESCOc1cc(N/C=C(/C#N)C(=O)Nc2ccc(Br)cc2)c(OC)cc1Cl
InChIInChI=1S/C18H15BrClN3O3/c1-25-16-8-15(17(26-2)7-14(16)20)22-10-11(9-21)18(24)23-13-5-3-12(19)4-6-13/h3-8,10,22H,1-2H3,(H,23,24)/b11-10-
InChIKeyDHNMEFKPOCHNAI-KHPPLWFESA-N
MW436.69 g/mol
LogP4.58
Rot. Bonds6

About (Z)-N-(4-bromophenyl)-3-(4-chloro-2,5-dimethoxyanilino)-2-cyanoprop-2-enamide

(Z)-N-(4-bromophenyl)-3-(4-chloro-2,5-dimethoxyanilino)-2-cyanoprop-2-enamide (PubChem CID 108815962) has the molecular formula C18H15BrClN3O3 and a molecular weight of 436.69 g/mol. Its IUPAC name is (Z)-N-(4-bromophenyl)-3-(4-chloro-2,5-dimethoxyanilino)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(4-bromophenyl)-3-(4-chloro-2,5-dimethoxyanilino)-2-cyanoprop-2-enamide
PubChem CID108815962
Molecular FormulaC18H15BrClN3O3
Molecular Weight436.69 g/mol
Exact Mass435.00
IUPAC Name(Z)-N-(4-bromophenyl)-3-(4-chloro-2,5-dimethoxyanilino)-2-cyanoprop-2-enamide
SMILESCOc1cc(N/C=C(/C#N)C(=O)Nc2ccc(Br)cc2)c(OC)cc1Cl
InChIInChI=1S/C18H15BrClN3O3/c1-25-16-8-15(17(26-2)7-14(16)20)22-10-11(9-21)18(24)23-13-5-3-12(19)4-6-13/h3-8,10,22H,1-2H3,(H,23,24)/b11-10-
InChIKeyDHNMEFKPOCHNAI-KHPPLWFESA-N
XLogP4.58
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.69
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-2-cyano-3-(2,5-dimethoxyanilino)prop-2-enamide
CID 108815782
(Z)-3-(4-chloro-2,5-dimethoxyanilino)-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide
CID 108852402
(Z)-3-(5-chloro-2-methoxyanilino)-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108825775
methyl 2-[[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
CID 108815785
(Z)-N-(4-bromophenyl)-3-(2-chloroanilino)-2-cyanoprop-2-enamide
CID 108815712
(Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858750
(Z)-3-(4-bromoanilino)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 108828353
1-(4-bromophenyl)-3-(4-chloro-2,5-dimethoxyphenyl)urea
CID 108869311
(Z)-2-cyano-3-(2,5-dimethoxyanilino)-N-(4-methoxyphenyl)prop-2-enamide
CID 108828446
(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(4-hydroxy-2-methylanilino)prop-2-enamide
CID 108825817
(Z)-N-(3-acetylphenyl)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyanoprop-2-enamide
CID 108856887
(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(2-cyanoanilino)prop-2-enamide
CID 108825772

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-bromophenyl)-3-(4-chloro-2,5-dimethoxyanilino)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-N-(4-bromophenyl)-3-(4-chloro-2,5-dimethoxyanilino)-2-cyanoprop-2-enamide (CID 108815962) is (Z)-N-(4-bromophenyl)-3-(4-chloro-2,5-dimethoxyanilino)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-N-(4-bromophenyl)-3-(4-chloro-2,5-dimethoxyanilino)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-N-(4-bromophenyl)-3-(4-chloro-2,5-dimethoxyanilino)-2-cyanoprop-2-enamide is COc1cc(N/C=C(/C#N)C(=O)Nc2ccc(Br)cc2)c(OC)cc1Cl.
What is the InChIKey of (Z)-N-(4-bromophenyl)-3-(4-chloro-2,5-dimethoxyanilino)-2-cyanoprop-2-enamide?
The InChIKey is DHNMEFKPOCHNAI-KHPPLWFESA-N. The full InChI is InChI=1S/C18H15BrClN3O3/c1-25-16-8-15(17(26-2)7-14(16)20)22-10-11(9-21)18(24)23-13-5-3-12(19)4-6-13/h3-8,10,22H,1-2H3,(H,23,24)/b11-10-.
What are the key properties of (Z)-N-(4-bromophenyl)-3-(4-chloro-2,5-dimethoxyanilino)-2-cyanoprop-2-enamide?
(Z)-N-(4-bromophenyl)-3-(4-chloro-2,5-dimethoxyanilino)-2-cyanoprop-2-enamide has a molecular weight of 436.69 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4-bromophenyl)-3-(4-chloro-2,5-dimethoxyanilino)-2-cyanoprop-2-enamide is sourced from PubChem (CID 108815962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).