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

C26H31N3O4 — CID 26355855

IUPACN-ethyl-N-[2-(2-methoxyanilino)-2-oxoethyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
SMILESCCN(CC(=O)Nc1ccccc1OC)C(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C26H31N3O4/c1-3-28(19-24(30)27-22-11-7-8-12-23(22)33-2)26(32)21-15-17-29(18-16-21)25(31)14-13-20-9-5-4-6-10-20/h4-14,21H,3,15-19H2,1-2H3,(H,27,30)/b14-13+
InChIKeyCROHZTCQGGIVRT-BUHFOSPRSA-N
MW449.55 g/mol
LogP3.43
Rot. Bonds8

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

N-ethyl-N-[2-(2-methoxyanilino)-2-oxoethyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide (PubChem CID 26355855) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is N-ethyl-N-[2-(2-methoxyanilino)-2-oxoethyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-ethyl-N-[2-(2-methoxyanilino)-2-oxoethyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
PubChem CID26355855
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC NameN-ethyl-N-[2-(2-methoxyanilino)-2-oxoethyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
SMILESCCN(CC(=O)Nc1ccccc1OC)C(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C26H31N3O4/c1-3-28(19-24(30)27-22-11-7-8-12-23(22)33-2)26(32)21-15-17-29(18-16-21)25(31)14-13-20-9-5-4-6-10-20/h4-14,21H,3,15-19H2,1-2H3,(H,27,30)/b14-13+
InChIKeyCROHZTCQGGIVRT-BUHFOSPRSA-N
XLogP3.43
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-N-[2-(2-methoxyanilino)-2-oxoethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119291082
9-amino-N-ethyl-N-[2-(2-methoxyanilino)-2-oxoethyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120983709
(3S)-N-ethyl-N-[2-(2-methoxyanilino)-2-oxoethyl]-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 8850517
methyl 2-[[1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbonyl]-propan-2-ylamino]acetate
CID 78878024
1-N,1-N-diethyl-4-N-(2-methoxyphenyl)piperidine-1,4-dicarboxamide
CID 56922674
N,N-bis(cyanomethyl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 47090845
methyl 3-ethoxy-2-[methyl-[1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbonyl]amino]propanoate
CID 75535942
N-[(4-methoxyphenyl)methyl]-N-methyl-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 24641378
N-(2,2-dimethylpropyl)-1-[(E)-3-phenylprop-2-enoyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 56531034
methyl 4-[benzyl(ethyl)carbamoyl]piperidine-1-carboxylate
CID 110754107
N-methyl-N-(2-methylpropyl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 134058612
(3R)-N-ethyl-N-[2-(2-methoxyanilino)-2-oxoethyl]-1-naphthalen-1-yl-5-oxopyrrolidine-3-carboxamide
CID 40974799

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[2-(2-methoxyanilino)-2-oxoethyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide?
The IUPAC name of N-ethyl-N-[2-(2-methoxyanilino)-2-oxoethyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide (CID 26355855) is N-ethyl-N-[2-(2-methoxyanilino)-2-oxoethyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide.
What is the SMILES notation for N-ethyl-N-[2-(2-methoxyanilino)-2-oxoethyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide?
The canonical SMILES for N-ethyl-N-[2-(2-methoxyanilino)-2-oxoethyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide is CCN(CC(=O)Nc1ccccc1OC)C(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1.
What is the InChIKey of N-ethyl-N-[2-(2-methoxyanilino)-2-oxoethyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide?
The InChIKey is CROHZTCQGGIVRT-BUHFOSPRSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-3-28(19-24(30)27-22-11-7-8-12-23(22)33-2)26(32)21-15-17-29(18-16-21)25(31)14-13-20-9-5-4-6-10-20/h4-14,21H,3,15-19H2,1-2H3,(H,27,30)/b14-13+.
What are the key properties of N-ethyl-N-[2-(2-methoxyanilino)-2-oxoethyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide?
N-ethyl-N-[2-(2-methoxyanilino)-2-oxoethyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide has a molecular weight of 449.55 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[2-(2-methoxyanilino)-2-oxoethyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide is sourced from PubChem (CID 26355855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).