N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide

C25H29N3O3 — CID 8967044

IUPACN-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
SMILESCNC(=O)c1ccc(CN(C)C(=O)C2CCN(C(=O)/C=C/c3ccccc3)CC2)cc1
InChIInChI=1S/C25H29N3O3/c1-26-24(30)21-11-8-20(9-12-21)18-27(2)25(31)22-14-16-28(17-15-22)23(29)13-10-19-6-4-3-5-7-19/h3-13,22H,14-18H2,1-2H3,(H,26,30)/b13-10+
InChIKeyLNMDQNXEEFBHDR-JLHYYAGUSA-N
MW419.53 g/mol
LogP2.96
Rot. Bonds6

About N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide

N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide (PubChem CID 8967044) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
PubChem CID8967044
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC NameN-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
SMILESCNC(=O)c1ccc(CN(C)C(=O)C2CCN(C(=O)/C=C/c3ccccc3)CC2)cc1
InChIInChI=1S/C25H29N3O3/c1-26-24(30)21-11-8-20(9-12-21)18-27(2)25(31)22-14-16-28(17-15-22)23(29)13-10-19-6-4-3-5-7-19/h3-13,22H,14-18H2,1-2H3,(H,26,30)/b13-10+
InChIKeyLNMDQNXEEFBHDR-JLHYYAGUSA-N
XLogP2.96
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 52.96
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

N-[(4-methoxyphenyl)methyl]-N-methyl-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 24641378
N-benzyl-N-methyl-1-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]piperidine-4-carboxamide
CID 42693660
N-methyl-N-(2-methylpropyl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 134058612
N-benzyl-1-[(E)-3-phenylprop-2-enoyl]-N-propan-2-ylpiperidine-4-carboxamide
CID 51323600
1-benzoyl-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]piperidine-3-carboxamide
CID 136524417
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate
CID 55320952
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 31985666
N-benzyl-1-(4-chlorobenzoyl)-N-methylpiperidine-4-carboxamide
CID 17119215
N,N-bis(cyanomethyl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 47090845
(3R)-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]piperidine-3-carboxamide
CID 81128292
N-methyl-4-[[methyl-[(1R,2R)-2-methylcyclopropanecarbonyl]amino]methyl]benzamide
CID 8964688
methyl 2-[[1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbonyl]-propan-2-ylamino]acetate
CID 78878024

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide?
The IUPAC name of N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide (CID 8967044) is N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide.
What is the SMILES notation for N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide?
The canonical SMILES for N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide is CNC(=O)c1ccc(CN(C)C(=O)C2CCN(C(=O)/C=C/c3ccccc3)CC2)cc1.
What is the InChIKey of N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide?
The InChIKey is LNMDQNXEEFBHDR-JLHYYAGUSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-26-24(30)21-11-8-20(9-12-21)18-27(2)25(31)22-14-16-28(17-15-22)23(29)13-10-19-6-4-3-5-7-19/h3-13,22H,14-18H2,1-2H3,(H,26,30)/b13-10+.
What are the key properties of N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide?
N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide has a molecular weight of 419.53 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide is sourced from PubChem (CID 8967044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).