N-(3-chloro-2,6-diethylphenyl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide

C25H29ClN2O2 — CID 42999507

IUPACN-(3-chloro-2,6-diethylphenyl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
SMILESCCc1ccc(Cl)c(CC)c1NC(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C25H29ClN2O2/c1-3-19-11-12-22(26)21(4-2)24(19)27-25(30)20-14-16-28(17-15-20)23(29)13-10-18-8-6-5-7-9-18/h5-13,20H,3-4,14-17H2,1-2H3,(H,27,30)/b13-10+
InChIKeyVBOBACVTSZFBJT-JLHYYAGUSA-N
MW424.97 g/mol
LogP5.36
Rot. Bonds6

About N-(3-chloro-2,6-diethylphenyl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide

N-(3-chloro-2,6-diethylphenyl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide (PubChem CID 42999507) has the molecular formula C25H29ClN2O2 and a molecular weight of 424.97 g/mol. Its IUPAC name is N-(3-chloro-2,6-diethylphenyl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-2,6-diethylphenyl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
PubChem CID42999507
Molecular FormulaC25H29ClN2O2
Molecular Weight424.97 g/mol
Exact Mass424.19
IUPAC NameN-(3-chloro-2,6-diethylphenyl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
SMILESCCc1ccc(Cl)c(CC)c1NC(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C25H29ClN2O2/c1-3-19-11-12-22(26)21(4-2)24(19)27-25(30)20-14-16-28(17-15-20)23(29)13-10-18-8-6-5-7-9-18/h5-13,20H,3-4,14-17H2,1-2H3,(H,27,30)/b13-10+
InChIKeyVBOBACVTSZFBJT-JLHYYAGUSA-N
XLogP5.36
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.97
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-2,6-diethylphenyl)-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 30748113
N-(2-chlorophenyl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 26574940
N-(3-chloro-2,6-diethylphenyl)-1-(furan-3-carbonyl)piperidine-4-carboxamide
CID 35557106
N-(5-ethyl-1H-pyrazol-3-yl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 48507742
1-[(E)-3-phenylprop-2-enoyl]-N-(4-propan-2-ylphenyl)piperidine-4-carboxamide
CID 46522990
N-[3-(cyclopropanecarbonylamino)phenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 38326782
N-cyclopropyl-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 26693864
1-butylsulfonyl-N-(3-chloro-2,6-diethylphenyl)piperidine-4-carboxamide
CID 55770352
1-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide
CID 25478855
N-(3-chloro-2,6-diethylphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 26198432
propyl 4-[[1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbonyl]amino]benzoate
CID 26199089
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate
CID 31653002

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2,6-diethylphenyl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide?
The IUPAC name of N-(3-chloro-2,6-diethylphenyl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide (CID 42999507) is N-(3-chloro-2,6-diethylphenyl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(3-chloro-2,6-diethylphenyl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide?
The canonical SMILES for N-(3-chloro-2,6-diethylphenyl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide is CCc1ccc(Cl)c(CC)c1NC(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1.
What is the InChIKey of N-(3-chloro-2,6-diethylphenyl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide?
The InChIKey is VBOBACVTSZFBJT-JLHYYAGUSA-N. The full InChI is InChI=1S/C25H29ClN2O2/c1-3-19-11-12-22(26)21(4-2)24(19)27-25(30)20-14-16-28(17-15-20)23(29)13-10-18-8-6-5-7-9-18/h5-13,20H,3-4,14-17H2,1-2H3,(H,27,30)/b13-10+.
What are the key properties of N-(3-chloro-2,6-diethylphenyl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide?
N-(3-chloro-2,6-diethylphenyl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide has a molecular weight of 424.97 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2,6-diethylphenyl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide is sourced from PubChem (CID 42999507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).