(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(2-methoxyanilino)prop-2-enamide

C18H16ClN3O3 — CID 108827621

IUPAC(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(2-methoxyanilino)prop-2-enamide
SMILESCOc1ccccc1N/C=C(/C#N)C(=O)Nc1cc(Cl)ccc1OC
InChIInChI=1S/C18H16ClN3O3/c1-24-16-6-4-3-5-14(16)21-11-12(10-20)18(23)22-15-9-13(19)7-8-17(15)25-2/h3-9,11,21H,1-2H3,(H,22,23)/b12-11-
InChIKeyPHLXUWZJTQATAO-QXMHVHEDSA-N
MW357.80 g/mol
LogP3.82
Rot. Bonds6

About (Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(2-methoxyanilino)prop-2-enamide

(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(2-methoxyanilino)prop-2-enamide (PubChem CID 108827621) has the molecular formula C18H16ClN3O3 and a molecular weight of 357.80 g/mol. Its IUPAC name is (Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(2-methoxyanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(2-methoxyanilino)prop-2-enamide
PubChem CID108827621
Molecular FormulaC18H16ClN3O3
Molecular Weight357.80 g/mol
Exact Mass357.09
IUPAC Name(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(2-methoxyanilino)prop-2-enamide
SMILESCOc1ccccc1N/C=C(/C#N)C(=O)Nc1cc(Cl)ccc1OC
InChIInChI=1S/C18H16ClN3O3/c1-24-16-6-4-3-5-14(16)21-11-12(10-20)18(23)22-15-9-13(19)7-8-17(15)25-2/h3-9,11,21H,1-2H3,(H,22,23)/b12-11-
InChIKeyPHLXUWZJTQATAO-QXMHVHEDSA-N
XLogP3.82
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.80
LogP ≤ 53.82
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-(5-chloro-2-methoxyphenyl)-2-cyano-3-(2-cyanoanilino)prop-2-enamide
CID 108827636
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(2-propan-2-ylanilino)prop-2-enamide
CID 108827631
(Z)-3-(4-anilinoanilino)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108827797
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(naphthalen-2-ylamino)prop-2-enamide
CID 108827826
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(2,4-dimethylanilino)prop-2-enamide
CID 108827720
(Z)-3-(4-amino-2-chloroanilino)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108827724
(Z)-3-(3-chloroanilino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 108821016
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(4-hydroxyanilino)prop-2-enamide
CID 108827638
(Z)-3-(3-bromoanilino)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108827840
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(2,4,6-trimethylanilino)prop-2-enamide
CID 108827702
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enamide
CID 108827922
(Z)-3-(4-chloro-2-methylanilino)-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 108858262

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(2-methoxyanilino)prop-2-enamide?
The IUPAC name of (Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(2-methoxyanilino)prop-2-enamide (CID 108827621) is (Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(2-methoxyanilino)prop-2-enamide.
What is the SMILES notation for (Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(2-methoxyanilino)prop-2-enamide?
The canonical SMILES for (Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(2-methoxyanilino)prop-2-enamide is COc1ccccc1N/C=C(/C#N)C(=O)Nc1cc(Cl)ccc1OC.
What is the InChIKey of (Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(2-methoxyanilino)prop-2-enamide?
The InChIKey is PHLXUWZJTQATAO-QXMHVHEDSA-N. The full InChI is InChI=1S/C18H16ClN3O3/c1-24-16-6-4-3-5-14(16)21-11-12(10-20)18(23)22-15-9-13(19)7-8-17(15)25-2/h3-9,11,21H,1-2H3,(H,22,23)/b12-11-.
What are the key properties of (Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(2-methoxyanilino)prop-2-enamide?
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(2-methoxyanilino)prop-2-enamide has a molecular weight of 357.80 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(2-methoxyanilino)prop-2-enamide is sourced from PubChem (CID 108827621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).