(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-piperidin-1-ylprop-2-enamide

C16H18ClN3O — CID 108823632

IUPAC(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-piperidin-1-ylprop-2-enamide
SMILESCc1c(Cl)cccc1NC(=O)/C(C#N)=C\N1CCCCC1
InChIInChI=1S/C16H18ClN3O/c1-12-14(17)6-5-7-15(12)19-16(21)13(10-18)11-20-8-3-2-4-9-20/h5-7,11H,2-4,8-9H2,1H3,(H,19,21)/b13-11-
InChIKeyCNHZZTVHGBXNGQ-QBFSEMIESA-N
MW303.79 g/mol
LogP3.48
Rot. Bonds3

About (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-piperidin-1-ylprop-2-enamide

(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-piperidin-1-ylprop-2-enamide (PubChem CID 108823632) has the molecular formula C16H18ClN3O and a molecular weight of 303.79 g/mol. Its IUPAC name is (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-piperidin-1-ylprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-piperidin-1-ylprop-2-enamide
PubChem CID108823632
Molecular FormulaC16H18ClN3O
Molecular Weight303.79 g/mol
Exact Mass303.11
IUPAC Name(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-piperidin-1-ylprop-2-enamide
SMILESCc1c(Cl)cccc1NC(=O)/C(C#N)=C\N1CCCCC1
InChIInChI=1S/C16H18ClN3O/c1-12-14(17)6-5-7-15(12)19-16(21)13(10-18)11-20-8-3-2-4-9-20/h5-7,11H,2-4,8-9H2,1H3,(H,19,21)/b13-11-
InChIKeyCNHZZTVHGBXNGQ-QBFSEMIESA-N
XLogP3.48
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(3-chloro-2-methylphenyl)-2-cyano-3-(2,3-dihydroindol-1-yl)prop-2-enamide
CID 108823785
(Z)-3-(azepan-1-yl)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855253
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(propan-2-ylamino)prop-2-enamide
CID 108823544
methyl 4-[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108825361
methyl 2-[[(Z)-3-(azepan-1-yl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851533
N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)prop-2-enamide
CID 75692904
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(4-hydroxyphenyl)prop-2-enamide
CID 7515839
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-morpholin-4-ylanilino)prop-2-enamide
CID 108823717
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(1-cyclohexylpyrrol-3-yl)prop-2-enamide
CID 50854834
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2,6-difluorophenyl)prop-2-enamide
CID 7967346
(Z)-N-(4-chlorophenyl)-2-cyano-3-piperidin-1-ylprop-2-enamide
CID 108860772
(Z)-N-(2-chlorophenyl)-2-cyano-3-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-enamide
CID 108824419

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-piperidin-1-ylprop-2-enamide?
The IUPAC name of (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-piperidin-1-ylprop-2-enamide (CID 108823632) is (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-piperidin-1-ylprop-2-enamide.
What is the SMILES notation for (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-piperidin-1-ylprop-2-enamide?
The canonical SMILES for (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-piperidin-1-ylprop-2-enamide is Cc1c(Cl)cccc1NC(=O)/C(C#N)=C\N1CCCCC1.
What is the InChIKey of (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-piperidin-1-ylprop-2-enamide?
The InChIKey is CNHZZTVHGBXNGQ-QBFSEMIESA-N. The full InChI is InChI=1S/C16H18ClN3O/c1-12-14(17)6-5-7-15(12)19-16(21)13(10-18)11-20-8-3-2-4-9-20/h5-7,11H,2-4,8-9H2,1H3,(H,19,21)/b13-11-.
What are the key properties of (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-piperidin-1-ylprop-2-enamide?
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-piperidin-1-ylprop-2-enamide has a molecular weight of 303.79 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-piperidin-1-ylprop-2-enamide is sourced from PubChem (CID 108823632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).