(E)-3-(2-cyanophenyl)-N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]prop-2-enamide

C25H27N3O2 — CID 55896014

IUPAC(E)-3-(2-cyanophenyl)-N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]prop-2-enamide
SMILESCc1ccc(C(=O)N2CC(C)CC(C)C2)cc1NC(=O)/C=C/c1ccccc1C#N
InChIInChI=1S/C25H27N3O2/c1-17-12-18(2)16-28(15-17)25(30)21-9-8-19(3)23(13-21)27-24(29)11-10-20-6-4-5-7-22(20)14-26/h4-11,13,17-18H,12,15-16H2,1-3H3,(H,27,29)/b11-10+
InChIKeyFKJDJSYSIUFXKC-ZHACJKMWSA-N
MW401.51 g/mol
LogP4.64
Rot. Bonds4

About (E)-3-(2-cyanophenyl)-N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]prop-2-enamide

(E)-3-(2-cyanophenyl)-N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]prop-2-enamide (PubChem CID 55896014) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is (E)-3-(2-cyanophenyl)-N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-cyanophenyl)-N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]prop-2-enamide
PubChem CID55896014
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Name(E)-3-(2-cyanophenyl)-N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]prop-2-enamide
SMILESCc1ccc(C(=O)N2CC(C)CC(C)C2)cc1NC(=O)/C=C/c1ccccc1C#N
InChIInChI=1S/C25H27N3O2/c1-17-12-18(2)16-28(15-17)25(30)21-9-8-19(3)23(13-21)27-24(29)11-10-20-6-4-5-7-22(20)14-26/h4-11,13,17-18H,12,15-16H2,1-3H3,(H,27,29)/b11-10+
InChIKeyFKJDJSYSIUFXKC-ZHACJKMWSA-N
XLogP4.64
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]prop-2-enamide
CID 60534687
(E)-N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 60534867
N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]-4-methoxybutanamide
CID 51088341
N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]-3-methyl-4-nitrobenzamide
CID 60534600
(3S)-N-[5-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-2-methylphenyl]pyrrolidine-3-carboxamide
CID 124889380
N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]-2-methyl-3-nitrobenzamide
CID 60534688
N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]-3-(propan-2-ylsulfamoyl)benzamide
CID 55895387
3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]propanamide
CID 55896270
N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]-3-(prop-2-ynylsulfamoyl)benzamide
CID 55993376
4-chloro-N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]pyridine-2-carboxamide
CID 87026950
N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 55895253
N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]-2-hydroxy-3-methoxybenzamide
CID 112846190

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-cyanophenyl)-N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-cyanophenyl)-N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]prop-2-enamide (CID 55896014) is (E)-3-(2-cyanophenyl)-N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-cyanophenyl)-N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-cyanophenyl)-N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]prop-2-enamide is Cc1ccc(C(=O)N2CC(C)CC(C)C2)cc1NC(=O)/C=C/c1ccccc1C#N.
What is the InChIKey of (E)-3-(2-cyanophenyl)-N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]prop-2-enamide?
The InChIKey is FKJDJSYSIUFXKC-ZHACJKMWSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-17-12-18(2)16-28(15-17)25(30)21-9-8-19(3)23(13-21)27-24(29)11-10-20-6-4-5-7-22(20)14-26/h4-11,13,17-18H,12,15-16H2,1-3H3,(H,27,29)/b11-10+.
What are the key properties of (E)-3-(2-cyanophenyl)-N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]prop-2-enamide?
(E)-3-(2-cyanophenyl)-N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]prop-2-enamide has a molecular weight of 401.51 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-cyanophenyl)-N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]prop-2-enamide is sourced from PubChem (CID 55896014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).