(Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile

C18H22ClN3O2 — CID 108831985

IUPAC(Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
SMILESCOc1cc(Cl)c(C)cc1N/C=C(/C#N)C(=O)N1CCC(C)CC1
InChIInChI=1S/C18H22ClN3O2/c1-12-4-6-22(7-5-12)18(23)14(10-20)11-21-16-8-13(2)15(19)9-17(16)24-3/h8-9,11-12,21H,4-7H2,1-3H3/b14-11-
InChIKeyKJHSMRRPFJNMHV-KAMYIIQDSA-N
MW347.85 g/mol
LogP3.73
Rot. Bonds4

About (Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile

(Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile (PubChem CID 108831985) has the molecular formula C18H22ClN3O2 and a molecular weight of 347.85 g/mol. Its IUPAC name is (Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
PubChem CID108831985
Molecular FormulaC18H22ClN3O2
Molecular Weight347.85 g/mol
Exact Mass347.14
IUPAC Name(Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
SMILESCOc1cc(Cl)c(C)cc1N/C=C(/C#N)C(=O)N1CCC(C)CC1
InChIInChI=1S/C18H22ClN3O2/c1-12-4-6-22(7-5-12)18(23)14(10-20)11-21-16-8-13(2)15(19)9-17(16)24-3/h8-9,11-12,21H,4-7H2,1-3H3/b14-11-
InChIKeyKJHSMRRPFJNMHV-KAMYIIQDSA-N
XLogP3.73
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3,4-dichloroanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831706
(Z)-3-(2-hydroxy-5-methylanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831857
(Z)-3-(2,6-dimethylanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831983
(Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 108821564
(Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 108858006
(Z)-3-(4-bromo-3-methylanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831994
(Z)-3-(2-methoxy-5-methylanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 108843662
(Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858750
(Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860240
(Z)-N-(3-acetylphenyl)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyanoprop-2-enamide
CID 108856887
(Z)-2-(4-methylpiperidine-1-carbonyl)-3-(4-propan-2-ylanilino)prop-2-enenitrile
CID 108831703
N-[4-[[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]amino]phenyl]acetamide
CID 108831698

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile (CID 108831985) is (Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile is COc1cc(Cl)c(C)cc1N/C=C(/C#N)C(=O)N1CCC(C)CC1.
What is the InChIKey of (Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile?
The InChIKey is KJHSMRRPFJNMHV-KAMYIIQDSA-N. The full InChI is InChI=1S/C18H22ClN3O2/c1-12-4-6-22(7-5-12)18(23)14(10-20)11-21-16-8-13(2)15(19)9-17(16)24-3/h8-9,11-12,21H,4-7H2,1-3H3/b14-11-.
What are the key properties of (Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile?
(Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile has a molecular weight of 347.85 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 108831985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).