N-[1-(2,4-dichlorophenyl)ethyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide

C23H24Cl2N2O2 — CID 17485493

IUPACN-[1-(2,4-dichlorophenyl)ethyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
SMILESCC(NC(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C23H24Cl2N2O2/c1-16(20-9-8-19(24)15-21(20)25)26-23(29)18-11-13-27(14-12-18)22(28)10-7-17-5-3-2-4-6-17/h2-10,15-16,18H,11-14H2,1H3,(H,26,29)/b10-7+
InChIKeyKQXKHCVIIMSRHX-JXMROGBWSA-N
MW431.36 g/mol
LogP5.12
Rot. Bonds5

About N-[1-(2,4-dichlorophenyl)ethyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide

N-[1-(2,4-dichlorophenyl)ethyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide (PubChem CID 17485493) has the molecular formula C23H24Cl2N2O2 and a molecular weight of 431.36 g/mol. Its IUPAC name is N-[1-(2,4-dichlorophenyl)ethyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[1-(2,4-dichlorophenyl)ethyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
PubChem CID17485493
Molecular FormulaC23H24Cl2N2O2
Molecular Weight431.36 g/mol
Exact Mass430.12
IUPAC NameN-[1-(2,4-dichlorophenyl)ethyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
SMILESCC(NC(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C23H24Cl2N2O2/c1-16(20-9-8-19(24)15-21(20)25)26-23(29)18-11-13-27(14-12-18)22(28)10-7-17-5-3-2-4-6-17/h2-10,15-16,18H,11-14H2,1H3,(H,26,29)/b10-7+
InChIKeyKQXKHCVIIMSRHX-JXMROGBWSA-N
XLogP5.12
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.36
LogP ≤ 55.12
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-[1-(5-chlorothiophen-2-yl)ethyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 46575630
N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-1-(naphthalene-1-carbonyl)piperidine-4-carboxamide
CID 27418677
N-(2-chlorophenyl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 26574940
1-[(E)-3-phenylprop-2-enoyl]-N-(4-propan-2-ylphenyl)piperidine-4-carboxamide
CID 46522990
N-[1-(2,4-dichlorophenyl)ethyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119683877
N-(3-methylbutyl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 26637084
N-cyclopropyl-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 26693864
N-[1-(3-chlorophenyl)ethyl]-N-methyl-1-(3-phenylprop-2-enoyl)piperidine-4-carboxamide
CID 75199924
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 18734983
N-[1-(furan-2-yl)propan-2-yl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 55614736
N-[3-(cyclopropanecarbonylamino)phenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 38326782
cis-(1S,2R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-methylcyclopropane-1-carboxamide
CID 31200966

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dichlorophenyl)ethyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide?
The IUPAC name of N-[1-(2,4-dichlorophenyl)ethyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide (CID 17485493) is N-[1-(2,4-dichlorophenyl)ethyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[1-(2,4-dichlorophenyl)ethyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide?
The canonical SMILES for N-[1-(2,4-dichlorophenyl)ethyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide is CC(NC(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1)c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[1-(2,4-dichlorophenyl)ethyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide?
The InChIKey is KQXKHCVIIMSRHX-JXMROGBWSA-N. The full InChI is InChI=1S/C23H24Cl2N2O2/c1-16(20-9-8-19(24)15-21(20)25)26-23(29)18-11-13-27(14-12-18)22(28)10-7-17-5-3-2-4-6-17/h2-10,15-16,18H,11-14H2,1H3,(H,26,29)/b10-7+.
What are the key properties of N-[1-(2,4-dichlorophenyl)ethyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide?
N-[1-(2,4-dichlorophenyl)ethyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide has a molecular weight of 431.36 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dichlorophenyl)ethyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide is sourced from PubChem (CID 17485493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).