N-benzyl-N-methyl-1-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]piperidine-4-carboxamide

C28H35N3O2 — CID 42693660

IUPACN-benzyl-N-methyl-1-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]piperidine-4-carboxamide
SMILESCN(Cc1ccccc1)C(=O)C1CCN(C2CCN(C(=O)/C=C/c3ccccc3)CC2)CC1
InChIInChI=1S/C28H35N3O2/c1-29(22-24-10-6-3-7-11-24)28(33)25-14-18-30(19-15-25)26-16-20-31(21-17-26)27(32)13-12-23-8-4-2-5-9-23/h2-13,25-26H,14-22H2,1H3/b13-12+
InChIKeyNGNBDOGPLBJYSI-OUKQBFOZSA-N
MW445.61 g/mol
LogP4.06
Rot. Bonds6

About N-benzyl-N-methyl-1-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]piperidine-4-carboxamide

N-benzyl-N-methyl-1-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]piperidine-4-carboxamide (PubChem CID 42693660) has the molecular formula C28H35N3O2 and a molecular weight of 445.61 g/mol. Its IUPAC name is N-benzyl-N-methyl-1-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-methyl-1-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]piperidine-4-carboxamide
PubChem CID42693660
Molecular FormulaC28H35N3O2
Molecular Weight445.61 g/mol
Exact Mass445.27
IUPAC NameN-benzyl-N-methyl-1-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]piperidine-4-carboxamide
SMILESCN(Cc1ccccc1)C(=O)C1CCN(C2CCN(C(=O)/C=C/c3ccccc3)CC2)CC1
InChIInChI=1S/C28H35N3O2/c1-29(22-24-10-6-3-7-11-24)28(33)25-14-18-30(19-15-25)26-16-20-31(21-17-26)27(32)13-12-23-8-4-2-5-9-23/h2-13,25-26H,14-22H2,1H3/b13-12+
InChIKeyNGNBDOGPLBJYSI-OUKQBFOZSA-N
XLogP4.06
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 54.06
H-Bond Donors ≤ 50
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-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 8967044
N-benzyl-1-[1-(2-chloroacetyl)piperidin-4-yl]-N-methylpiperidine-4-carboxamide
CID 42693619
N-benzyl-1-[1-(cyclobutanecarbonyl)piperidin-4-yl]-N-methylpiperidine-4-carboxamide
CID 42693651
N-benzyl-1-[(E)-3-phenylprop-2-enoyl]-N-propan-2-ylpiperidine-4-carboxamide
CID 51323600
N-methyl-N-(2-methylpropyl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 134058612
N-benzyl-1-[1-(2,6-dimethoxybenzoyl)piperidin-4-yl]-N-methylpiperidine-4-carboxamide
CID 42693670
N-benzyl-N-methyl-1-[1-[(3R)-3,5,5-trimethylhexanoyl]piperidin-4-yl]piperidine-4-carboxamide
CID 93016800
N-benzyl-1-[1-(3-chlorobenzoyl)piperidin-4-yl]-N-methylpiperidine-4-carboxamide
CID 42693664
N-benzyl-1-[1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide
CID 42693650
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 31985666
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate
CID 55320952

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-1-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]piperidine-4-carboxamide?
The IUPAC name of N-benzyl-N-methyl-1-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]piperidine-4-carboxamide (CID 42693660) is N-benzyl-N-methyl-1-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-benzyl-N-methyl-1-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]piperidine-4-carboxamide?
The canonical SMILES for N-benzyl-N-methyl-1-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]piperidine-4-carboxamide is CN(Cc1ccccc1)C(=O)C1CCN(C2CCN(C(=O)/C=C/c3ccccc3)CC2)CC1.
What is the InChIKey of N-benzyl-N-methyl-1-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]piperidine-4-carboxamide?
The InChIKey is NGNBDOGPLBJYSI-OUKQBFOZSA-N. The full InChI is InChI=1S/C28H35N3O2/c1-29(22-24-10-6-3-7-11-24)28(33)25-14-18-30(19-15-25)26-16-20-31(21-17-26)27(32)13-12-23-8-4-2-5-9-23/h2-13,25-26H,14-22H2,1H3/b13-12+.
What are the key properties of N-benzyl-N-methyl-1-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]piperidine-4-carboxamide?
N-benzyl-N-methyl-1-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]piperidine-4-carboxamide has a molecular weight of 445.61 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-1-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]piperidine-4-carboxamide is sourced from PubChem (CID 42693660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).