(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2-methylpiperidin-1-yl)prop-2-enamide

C18H23N3O3 — CID 108815115

IUPAC(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2-methylpiperidin-1-yl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C\N2CCCCC2C)cc1OC
InChIInChI=1S/C18H23N3O3/c1-13-6-4-5-9-21(13)12-14(11-19)18(22)20-15-7-8-16(23-2)17(10-15)24-3/h7-8,10,12-13H,4-6,9H2,1-3H3,(H,20,22)/b14-12-
InChIKeyVLTNDBOHMKWEPK-OWBHPGMISA-N
MW329.40 g/mol
LogP2.92
Rot. Bonds5

About (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2-methylpiperidin-1-yl)prop-2-enamide

(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2-methylpiperidin-1-yl)prop-2-enamide (PubChem CID 108815115) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2-methylpiperidin-1-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2-methylpiperidin-1-yl)prop-2-enamide
PubChem CID108815115
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2-methylpiperidin-1-yl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C\N2CCCCC2C)cc1OC
InChIInChI=1S/C18H23N3O3/c1-13-6-4-5-9-21(13)12-14(11-19)18(22)20-15-7-8-16(23-2)17(10-15)24-3/h7-8,10,12-13H,4-6,9H2,1-3H3,(H,20,22)/b14-12-
InChIKeyVLTNDBOHMKWEPK-OWBHPGMISA-N
XLogP2.92
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.92
H-Bond Donors ≤ 51
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-methylpiperidin-1-yl)prop-2-enamide
CID 108815849
(Z)-2-cyano-3-(2-methylpiperidin-1-yl)-N-(3-nitrophenyl)prop-2-enamide
CID 108853407
(Z)-2-cyano-N-(2-methylphenyl)-3-(2-methylpiperidin-1-yl)prop-2-enamide
CID 108821441
(Z)-2-cyano-3-(2-ethylpiperidin-1-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 108828522
(2S)-N-(3,4-dimethoxyphenyl)-2-methylpiperidine-1-carboxamide
CID 1474768
(Z)-2-cyano-3-(2-methylpiperidin-1-yl)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 108824796
1-[(Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid
CID 108825787
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(2-ethylpiperidin-1-yl)prop-2-enamide
CID 108827780
(Z)-2-cyano-3-(2-methylpiperidin-1-yl)-N-(2-nitrophenyl)prop-2-enamide
CID 108816594
(Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 108815215
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[(1-hydroxy-2-methylpropan-2-yl)amino]prop-2-enamide
CID 108815262
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2-methylpropylamino)prop-2-enamide
CID 108814989

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2-methylpiperidin-1-yl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2-methylpiperidin-1-yl)prop-2-enamide (CID 108815115) is (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2-methylpiperidin-1-yl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2-methylpiperidin-1-yl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2-methylpiperidin-1-yl)prop-2-enamide is COc1ccc(NC(=O)/C(C#N)=C\N2CCCCC2C)cc1OC.
What is the InChIKey of (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2-methylpiperidin-1-yl)prop-2-enamide?
The InChIKey is VLTNDBOHMKWEPK-OWBHPGMISA-N. The full InChI is InChI=1S/C18H23N3O3/c1-13-6-4-5-9-21(13)12-14(11-19)18(22)20-15-7-8-16(23-2)17(10-15)24-3/h7-8,10,12-13H,4-6,9H2,1-3H3,(H,20,22)/b14-12-.
What are the key properties of (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2-methylpiperidin-1-yl)prop-2-enamide?
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2-methylpiperidin-1-yl)prop-2-enamide has a molecular weight of 329.40 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2-methylpiperidin-1-yl)prop-2-enamide is sourced from PubChem (CID 108815115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).