benzyl N-[1-[[4-[benzoyl(methyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-butan-2-ylcarbamate

C37H47N3O3 — CID 70157140

IUPACbenzyl N-[1-[[4-[benzoyl(methyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-butan-2-ylcarbamate
SMILESCCC(C)N(C(=O)OCc1ccccc1)C1CCN(CC2CC(N(C)C(=O)c3ccccc3)CC2c2ccccc2)CC1
InChIInChI=1S/C37H47N3O3/c1-4-28(2)40(37(42)43-27-29-14-8-5-9-15-29)33-20-22-39(23-21-33)26-32-24-34(25-35(32)30-16-10-6-11-17-30)38(3)36(41)31-18-12-7-13-19-31/h5-19,28,32-35H,4,20-27H2,1-3H3
InChIKeySTBCKTWFPZRUME-UHFFFAOYSA-N
MW581.80 g/mol
LogP7.22
Rot. Bonds10

About benzyl N-[1-[[4-[benzoyl(methyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-butan-2-ylcarbamate

benzyl N-[1-[[4-[benzoyl(methyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-butan-2-ylcarbamate (PubChem CID 70157140) has the molecular formula C37H47N3O3 and a molecular weight of 581.80 g/mol. Its IUPAC name is benzyl N-[1-[[4-[benzoyl(methyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-butan-2-ylcarbamate.

Molecular Properties

Compound Namebenzyl N-[1-[[4-[benzoyl(methyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-butan-2-ylcarbamate
PubChem CID70157140
Molecular FormulaC37H47N3O3
Molecular Weight581.80 g/mol
Exact Mass581.36
IUPAC Namebenzyl N-[1-[[4-[benzoyl(methyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-butan-2-ylcarbamate
SMILESCCC(C)N(C(=O)OCc1ccccc1)C1CCN(CC2CC(N(C)C(=O)c3ccccc3)CC2c2ccccc2)CC1
InChIInChI=1S/C37H47N3O3/c1-4-28(2)40(37(42)43-27-29-14-8-5-9-15-29)33-20-22-39(23-21-33)26-32-24-34(25-35(32)30-16-10-6-11-17-30)38(3)36(41)31-18-12-7-13-19-31/h5-19,28,32-35H,4,20-27H2,1-3H3
InChIKeySTBCKTWFPZRUME-UHFFFAOYSA-N
XLogP7.22
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.80
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-N-[3-phenyl-4-[(4-phenylpiperidin-1-yl)methyl]cyclopentyl]benzamide;hydrochloride
CID 70026533
N-methyl-N-[3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]benzamide
CID 22982753
N-[3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylbenzamide;hydrochloride
CID 70159263
benzyl N-[1-[[4-[benzenesulfonyl(methyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-ethylcarbamate
CID 18345148
benzyl N-ethyl-N-[1-[(2-phenyl-4-phenylmethoxycyclopentyl)methyl]piperidin-4-yl]carbamate;hydrochloride
CID 70156908
benzyl N-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylcarbamate;benzyl N-methyl-N-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]carbamate
CID 90747890
benzyl N-ethyl-N-[1-[[(1S,2S)-4-methyl-2-phenylcyclopentyl]methyl]piperidin-4-yl]carbamate;1-tert-butyl-4-methylcyclohexane
CID 142033593
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-butan-2-yl-N-piperidin-4-ylcarbamate
CID 18677686
(2R)-2-[[3-(3-fluorophenyl)-4-[[4-[(3-fluorophenyl)methoxycarbonyl-propylamino]piperidin-1-yl]methyl]cyclopentyl]-methylamino]-3-methylbutanoic acid;dihydrochloride
CID 70157447
benzyl N-ethyl-N-[1-[[4-[methylsulfonyl-(3,3,5-trimethylcyclohexyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]carbamate
CID 18345168
(4-nitrophenyl)methyl N-[1-[[4-[methyl-(2-phenylacetyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate
CID 18372805

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[[4-[benzoyl(methyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-butan-2-ylcarbamate?
The IUPAC name of benzyl N-[1-[[4-[benzoyl(methyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-butan-2-ylcarbamate (CID 70157140) is benzyl N-[1-[[4-[benzoyl(methyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-butan-2-ylcarbamate.
What is the SMILES notation for benzyl N-[1-[[4-[benzoyl(methyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-butan-2-ylcarbamate?
The canonical SMILES for benzyl N-[1-[[4-[benzoyl(methyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-butan-2-ylcarbamate is CCC(C)N(C(=O)OCc1ccccc1)C1CCN(CC2CC(N(C)C(=O)c3ccccc3)CC2c2ccccc2)CC1.
What is the InChIKey of benzyl N-[1-[[4-[benzoyl(methyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-butan-2-ylcarbamate?
The InChIKey is STBCKTWFPZRUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N3O3/c1-4-28(2)40(37(42)43-27-29-14-8-5-9-15-29)33-20-22-39(23-21-33)26-32-24-34(25-35(32)30-16-10-6-11-17-30)38(3)36(41)31-18-12-7-13-19-31/h5-19,28,32-35H,4,20-27H2,1-3H3.
What are the key properties of benzyl N-[1-[[4-[benzoyl(methyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-butan-2-ylcarbamate?
benzyl N-[1-[[4-[benzoyl(methyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-butan-2-ylcarbamate has a molecular weight of 581.80 g/mol, XLogP of 7.22, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[[4-[benzoyl(methyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-butan-2-ylcarbamate is sourced from PubChem (CID 70157140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).