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

C20H27N3O — CID 108828149

IUPAC(Z)-N-(4-butylphenyl)-2-cyano-3-(3-methylpiperidin-1-yl)prop-2-enamide
SMILESCCCCc1ccc(NC(=O)/C(C#N)=C\N2CCCC(C)C2)cc1
InChIInChI=1S/C20H27N3O/c1-3-4-7-17-8-10-19(11-9-17)22-20(24)18(13-21)15-23-12-5-6-16(2)14-23/h8-11,15-16H,3-7,12,14H2,1-2H3,(H,22,24)/b18-15-
InChIKeyMBEQVHFJKYFSEH-SDXDJHTJSA-N
MW325.46 g/mol
LogP4.11
Rot. Bonds6

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

(Z)-N-(4-butylphenyl)-2-cyano-3-(3-methylpiperidin-1-yl)prop-2-enamide (PubChem CID 108828149) has the molecular formula C20H27N3O and a molecular weight of 325.46 g/mol. Its IUPAC name is (Z)-N-(4-butylphenyl)-2-cyano-3-(3-methylpiperidin-1-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(4-butylphenyl)-2-cyano-3-(3-methylpiperidin-1-yl)prop-2-enamide
PubChem CID108828149
Molecular FormulaC20H27N3O
Molecular Weight325.46 g/mol
Exact Mass325.22
IUPAC Name(Z)-N-(4-butylphenyl)-2-cyano-3-(3-methylpiperidin-1-yl)prop-2-enamide
SMILESCCCCc1ccc(NC(=O)/C(C#N)=C\N2CCCC(C)C2)cc1
InChIInChI=1S/C20H27N3O/c1-3-4-7-17-8-10-19(11-9-17)22-20(24)18(13-21)15-23-12-5-6-16(2)14-23/h8-11,15-16H,3-7,12,14H2,1-2H3,(H,22,24)/b18-15-
InChIKeyMBEQVHFJKYFSEH-SDXDJHTJSA-N
XLogP4.11
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 54.11
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

4-[[(Z)-2-cyano-3-(3-methylpiperidin-1-yl)prop-2-enoyl]amino]benzoic acid
CID 108823303
(Z)-N-(4-aminophenyl)-2-cyano-3-(3-methylpiperidin-1-yl)prop-2-enamide
CID 108818082
(Z)-N-(3-chlorophenyl)-2-cyano-3-[(3R)-3-methylpiperidin-1-yl]prop-2-enamide
CID 98394768
N-(3-chlorophenyl)-2-cyano-3-[(3R)-3-methylpiperidin-1-yl]prop-2-enamide
CID 7463196
(Z)-N-(4-butylphenyl)-2-cyano-3-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-enamide
CID 108828230
(Z)-N-(4-butylphenyl)-2-cyano-3-[cyclohexyl(methyl)amino]prop-2-enamide
CID 108828019
(Z)-3-anilino-N-(4-butylphenyl)-2-cyanoprop-2-enamide
CID 108828138
N-(4-butylphenyl)-3-methylpiperidine-1-carbothioamide
CID 2946484
(Z)-3-(4-anilinoanilino)-N-(4-butylphenyl)-2-cyanoprop-2-enamide
CID 108828170
ethyl 1-[(Z)-3-(4-acetylanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-3-carboxylate
CID 108856378
(Z)-3-[butyl(methyl)amino]-N-(4-butylphenyl)-2-cyanoprop-2-enamide
CID 108828201
N-(4-butylphenyl)-3-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 4304434

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-butylphenyl)-2-cyano-3-(3-methylpiperidin-1-yl)prop-2-enamide?
The IUPAC name of (Z)-N-(4-butylphenyl)-2-cyano-3-(3-methylpiperidin-1-yl)prop-2-enamide (CID 108828149) is (Z)-N-(4-butylphenyl)-2-cyano-3-(3-methylpiperidin-1-yl)prop-2-enamide.
What is the SMILES notation for (Z)-N-(4-butylphenyl)-2-cyano-3-(3-methylpiperidin-1-yl)prop-2-enamide?
The canonical SMILES for (Z)-N-(4-butylphenyl)-2-cyano-3-(3-methylpiperidin-1-yl)prop-2-enamide is CCCCc1ccc(NC(=O)/C(C#N)=C\N2CCCC(C)C2)cc1.
What is the InChIKey of (Z)-N-(4-butylphenyl)-2-cyano-3-(3-methylpiperidin-1-yl)prop-2-enamide?
The InChIKey is MBEQVHFJKYFSEH-SDXDJHTJSA-N. The full InChI is InChI=1S/C20H27N3O/c1-3-4-7-17-8-10-19(11-9-17)22-20(24)18(13-21)15-23-12-5-6-16(2)14-23/h8-11,15-16H,3-7,12,14H2,1-2H3,(H,22,24)/b18-15-.
What are the key properties of (Z)-N-(4-butylphenyl)-2-cyano-3-(3-methylpiperidin-1-yl)prop-2-enamide?
(Z)-N-(4-butylphenyl)-2-cyano-3-(3-methylpiperidin-1-yl)prop-2-enamide has a molecular weight of 325.46 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4-butylphenyl)-2-cyano-3-(3-methylpiperidin-1-yl)prop-2-enamide is sourced from PubChem (CID 108828149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).