1-[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]-N-(3-ethoxypropyl)piperidine-4-carboxamide

C20H26Cl2N2O3 — CID 78871291

IUPAC1-[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]-N-(3-ethoxypropyl)piperidine-4-carboxamide
SMILESCCOCCCNC(=O)C1CCN(C(=O)/C=C/c2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C20H26Cl2N2O3/c1-2-27-13-3-10-23-20(26)15-8-11-24(12-9-15)19(25)7-4-16-14-17(21)5-6-18(16)22/h4-7,14-15H,2-3,8-13H2,1H3,(H,23,26)/b7-4+
InChIKeyNNMHLKBCVYDEST-QPJJXVBHSA-N
MW413.35 g/mol
LogP3.79
Rot. Bonds8

About 1-[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]-N-(3-ethoxypropyl)piperidine-4-carboxamide

1-[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]-N-(3-ethoxypropyl)piperidine-4-carboxamide (PubChem CID 78871291) has the molecular formula C20H26Cl2N2O3 and a molecular weight of 413.35 g/mol. Its IUPAC name is 1-[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]-N-(3-ethoxypropyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]-N-(3-ethoxypropyl)piperidine-4-carboxamide
PubChem CID78871291
Molecular FormulaC20H26Cl2N2O3
Molecular Weight413.35 g/mol
Exact Mass412.13
IUPAC Name1-[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]-N-(3-ethoxypropyl)piperidine-4-carboxamide
SMILESCCOCCCNC(=O)C1CCN(C(=O)/C=C/c2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C20H26Cl2N2O3/c1-2-27-13-3-10-23-20(26)15-8-11-24(12-9-15)19(25)7-4-16-14-17(21)5-6-18(16)22/h4-7,14-15H,2-3,8-13H2,1H3,(H,23,26)/b7-4+
InChIKeyNNMHLKBCVYDEST-QPJJXVBHSA-N
XLogP3.79
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.35
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(5-bromothiophen-2-yl)prop-2-enoyl]-N-(3-ethoxypropyl)piperidine-4-carboxamide
CID 78871223
1-(5-amino-2-methylbenzoyl)-N-(3-ethoxypropyl)piperidine-4-carboxamide
CID 120622057
N-[3-(3-ethoxypropylcarbamoyl)phenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 55802011
1-(2,5-dichlorophenyl)sulfonyl-N-(3-methoxypropyl)piperidine-4-carboxamide
CID 2187606
4-N-(3-ethoxypropyl)-1-N-(4-methylphenyl)piperidine-1,4-dicarboxamide
CID 651583
1-N-(2,6-dimethylphenyl)-4-N-(3-ethoxypropyl)piperidine-1,4-dicarboxamide
CID 86987351
1-N-(4-tert-butylphenyl)-4-N-(3-ethoxypropyl)piperidine-1,4-dicarboxamide
CID 86986547
4-[[[4-(3-ethoxypropylcarbamoyl)piperidine-1-carbonyl]amino]methyl]benzoic acid
CID 122019796
N-(3-butoxypropyl)-1-(4-chlorophenyl)sulfonylpiperidine-4-carboxamide
CID 27682716
1-(3,4-dimethylphenyl)sulfonyl-N-(3-ethoxypropyl)piperidine-4-carboxamide
CID 26776108
N-(3-ethoxypropyl)-1-(3-fluoro-4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 86988855
N-(3-ethoxypropyl)-1-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]piperidine-4-carboxamide
CID 78871300

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]-N-(3-ethoxypropyl)piperidine-4-carboxamide?
The IUPAC name of 1-[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]-N-(3-ethoxypropyl)piperidine-4-carboxamide (CID 78871291) is 1-[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]-N-(3-ethoxypropyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]-N-(3-ethoxypropyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]-N-(3-ethoxypropyl)piperidine-4-carboxamide is CCOCCCNC(=O)C1CCN(C(=O)/C=C/c2cc(Cl)ccc2Cl)CC1.
What is the InChIKey of 1-[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]-N-(3-ethoxypropyl)piperidine-4-carboxamide?
The InChIKey is NNMHLKBCVYDEST-QPJJXVBHSA-N. The full InChI is InChI=1S/C20H26Cl2N2O3/c1-2-27-13-3-10-23-20(26)15-8-11-24(12-9-15)19(25)7-4-16-14-17(21)5-6-18(16)22/h4-7,14-15H,2-3,8-13H2,1H3,(H,23,26)/b7-4+.
What are the key properties of 1-[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]-N-(3-ethoxypropyl)piperidine-4-carboxamide?
1-[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]-N-(3-ethoxypropyl)piperidine-4-carboxamide has a molecular weight of 413.35 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]-N-(3-ethoxypropyl)piperidine-4-carboxamide is sourced from PubChem (CID 78871291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).