(Z)-N-(3-acetylphenyl)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyanoprop-2-enamide

C20H18ClN3O3 — CID 108856887

IUPAC(Z)-N-(3-acetylphenyl)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyanoprop-2-enamide
SMILESCOc1cc(Cl)c(C)cc1N/C=C(/C#N)C(=O)Nc1cccc(C(C)=O)c1
InChIInChI=1S/C20H18ClN3O3/c1-12-7-18(19(27-3)9-17(12)21)23-11-15(10-22)20(26)24-16-6-4-5-14(8-16)13(2)25/h4-9,11,23H,1-3H3,(H,24,26)/b15-11-
InChIKeyZENVFKAJJKOKLK-PTNGSMBKSA-N
MW383.84 g/mol
LogP4.32
Rot. Bonds6

About (Z)-N-(3-acetylphenyl)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyanoprop-2-enamide

(Z)-N-(3-acetylphenyl)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyanoprop-2-enamide (PubChem CID 108856887) has the molecular formula C20H18ClN3O3 and a molecular weight of 383.84 g/mol. Its IUPAC name is (Z)-N-(3-acetylphenyl)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(3-acetylphenyl)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyanoprop-2-enamide
PubChem CID108856887
Molecular FormulaC20H18ClN3O3
Molecular Weight383.84 g/mol
Exact Mass383.10
IUPAC Name(Z)-N-(3-acetylphenyl)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyanoprop-2-enamide
SMILESCOc1cc(Cl)c(C)cc1N/C=C(/C#N)C(=O)Nc1cccc(C(C)=O)c1
InChIInChI=1S/C20H18ClN3O3/c1-12-7-18(19(27-3)9-17(12)21)23-11-15(10-22)20(26)24-16-6-4-5-14(8-16)13(2)25/h4-9,11,23H,1-3H3,(H,24,26)/b15-11-
InChIKeyZENVFKAJJKOKLK-PTNGSMBKSA-N
XLogP4.32
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 54.32
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)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858750
(Z)-N-(3-acetylphenyl)-3-(5-chloro-2-methoxyanilino)-2-cyanoprop-2-enamide
CID 108856624
(Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 108821564
(Z)-3-(3-acetylanilino)-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108825853
(Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 108858006
methyl 2-[[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
CID 108856688
(Z)-N-(3-acetylphenyl)-2-cyano-3-(2-methoxy-4-nitroanilino)prop-2-enamide
CID 108856691
(Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860240
(Z)-3-(5-chloro-2-methoxyanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858489
2-[[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide
CID 108856823
(Z)-3-(3-acetylanilino)-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide
CID 108821752
2-chloro-N-[3-[(E)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-3-oxoprop-1-enyl]phenyl]benzamide
CID 27114950

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-acetylphenyl)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-N-(3-acetylphenyl)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyanoprop-2-enamide (CID 108856887) is (Z)-N-(3-acetylphenyl)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-N-(3-acetylphenyl)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-N-(3-acetylphenyl)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyanoprop-2-enamide is COc1cc(Cl)c(C)cc1N/C=C(/C#N)C(=O)Nc1cccc(C(C)=O)c1.
What is the InChIKey of (Z)-N-(3-acetylphenyl)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyanoprop-2-enamide?
The InChIKey is ZENVFKAJJKOKLK-PTNGSMBKSA-N. The full InChI is InChI=1S/C20H18ClN3O3/c1-12-7-18(19(27-3)9-17(12)21)23-11-15(10-22)20(26)24-16-6-4-5-14(8-16)13(2)25/h4-9,11,23H,1-3H3,(H,24,26)/b15-11-.
What are the key properties of (Z)-N-(3-acetylphenyl)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyanoprop-2-enamide?
(Z)-N-(3-acetylphenyl)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyanoprop-2-enamide has a molecular weight of 383.84 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3-acetylphenyl)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyanoprop-2-enamide is sourced from PubChem (CID 108856887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).