N-[3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylbenzamide;hydrochloride

C36H47ClN4O2 — CID 70159263

IUPACN-[3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylbenzamide;hydrochloride
SMILESCCCN(C(=O)NCc1ccccc1)C1CCN(CC2CC(N(C)C(=O)c3ccccc3)CC2c2ccccc2)CC1.Cl
InChIInChI=1S/C36H46N4O2.ClH/c1-3-21-40(36(42)37-26-28-13-7-4-8-14-28)32-19-22-39(23-20-32)27-31-24-33(25-34(31)29-15-9-5-10-16-29)38(2)35(41)30-17-11-6-12-18-30;/h4-18,31-34H,3,19-27H2,1-2H3,(H,37,42);1H
InChIKeyDTKRLUYJCDRWAY-UHFFFAOYSA-N
MW603.25 g/mol
LogP6.83
Rot. Bonds10

About N-[3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylbenzamide;hydrochloride

N-[3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylbenzamide;hydrochloride (PubChem CID 70159263) has the molecular formula C36H47ClN4O2 and a molecular weight of 603.25 g/mol. Its IUPAC name is N-[3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylbenzamide;hydrochloride
PubChem CID70159263
Molecular FormulaC36H47ClN4O2
Molecular Weight603.25 g/mol
Exact Mass602.34
IUPAC NameN-[3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylbenzamide;hydrochloride
SMILESCCCN(C(=O)NCc1ccccc1)C1CCN(CC2CC(N(C)C(=O)c3ccccc3)CC2c2ccccc2)CC1.Cl
InChIInChI=1S/C36H46N4O2.ClH/c1-3-21-40(36(42)37-26-28-13-7-4-8-14-28)32-19-22-39(23-20-32)27-31-24-33(25-34(31)29-15-9-5-10-16-29)38(2)35(41)30-17-11-6-12-18-30;/h4-18,31-34H,3,19-27H2,1-2H3,(H,37,42);1H
InChIKeyDTKRLUYJCDRWAY-UHFFFAOYSA-N
XLogP6.83
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.25
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3S,4S)-3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylcyclohexanecarboxamide;N-methyl-N-[(3S,4S)-3-[[4-[(4-methylphenyl)methylcarbamoyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]benzamide
CID 91499440
N-methyl-N-[3-phenyl-4-[(4-phenylpiperidin-1-yl)methyl]cyclopentyl]benzamide;hydrochloride
CID 70026533
1-[1-[[(1S)-4-(benzenesulfonamido)-2-phenylcyclopentyl]methyl]piperidin-4-yl]-3-benzyl-1-propylurea
CID 142033580
N-methyl-N-[3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]benzamide
CID 22982753
benzyl N-[1-[[4-[benzoyl(methyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-butan-2-ylcarbamate
CID 70157140
benzyl N-[1-[[(1S,2S)-4-[benzoyl(methyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-propylcarbamate;N-[(3S,4S)-3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-4-chloro-N-methylbenzamide;N-[(3S,4S)-3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-3-fluoro-N-methylbenzamide;N-[(3S,4S)-3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methyl-2-phenylacetamide;N-[(3S,4S)-3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methyl-3-(trifluoromethyl)benzamide;cyclohexylmethyl N-[1-[[(1S,2S)-4-[benzoyl(methyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-propylcarbamate
CID 158552902
2-[[3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]cyclopentyl]-methylamino]acetic acid
CID 142033219
benzene;N-[3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]cyclopentyl]-N-methylcyclohexanecarboxamide
CID 142033558
N-[(3S,4S)-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylbenzamide;N-methyl-N-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]benzamide
CID 91356325
benzyl N-[1-[[4-[benzenesulfonyl(methyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-ethylcarbamate
CID 18345148
(2R)-2-[[3-(3-fluorophenyl)-4-[[4-[(3-fluorophenyl)methoxycarbonyl-propylamino]piperidin-1-yl]methyl]cyclopentyl]-methylamino]-3-methylbutanoic acid;dihydrochloride
CID 70157447
tert-butyl N-methyl-N-[3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]carbamate
CID 22982761

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylbenzamide;hydrochloride?
The IUPAC name of N-[3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylbenzamide;hydrochloride (CID 70159263) is N-[3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylbenzamide;hydrochloride.
What is the SMILES notation for N-[3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylbenzamide;hydrochloride?
The canonical SMILES for N-[3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylbenzamide;hydrochloride is CCCN(C(=O)NCc1ccccc1)C1CCN(CC2CC(N(C)C(=O)c3ccccc3)CC2c2ccccc2)CC1.Cl.
What is the InChIKey of N-[3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylbenzamide;hydrochloride?
The InChIKey is DTKRLUYJCDRWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N4O2.ClH/c1-3-21-40(36(42)37-26-28-13-7-4-8-14-28)32-19-22-39(23-20-32)27-31-24-33(25-34(31)29-15-9-5-10-16-29)38(2)35(41)30-17-11-6-12-18-30;/h4-18,31-34H,3,19-27H2,1-2H3,(H,37,42);1H.
What are the key properties of N-[3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylbenzamide;hydrochloride?
N-[3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylbenzamide;hydrochloride has a molecular weight of 603.25 g/mol, XLogP of 6.83, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylbenzamide;hydrochloride is sourced from PubChem (CID 70159263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).