benzyl N-ethyl-N-[1-[[4-[methylsulfonyl-(3,3,5-trimethylcyclohexyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]carbamate

C37H55N3O4S — CID 18345168

IUPACbenzyl N-ethyl-N-[1-[[4-[methylsulfonyl-(3,3,5-trimethylcyclohexyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]carbamate
SMILESCCN(C(=O)OCc1ccccc1)C1CCN(CC2CC(N(C3CC(C)CC(C)(C)C3)S(C)(=O)=O)CC2c2ccccc2)CC1
InChIInChI=1S/C37H55N3O4S/c1-6-39(36(41)44-27-29-13-9-7-10-14-29)32-17-19-38(20-18-32)26-31-22-33(23-35(31)30-15-11-8-12-16-30)40(45(5,42)43)34-21-28(2)24-37(3,4)25-34/h7-16,28,31-35H,6,17-27H2,1-5H3
InChIKeyBUPFKRYPQDKNCI-UHFFFAOYSA-N
MW637.93 g/mol
LogP7.15
Rot. Bonds10

About benzyl N-ethyl-N-[1-[[4-[methylsulfonyl-(3,3,5-trimethylcyclohexyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]carbamate

benzyl N-ethyl-N-[1-[[4-[methylsulfonyl-(3,3,5-trimethylcyclohexyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]carbamate (PubChem CID 18345168) has the molecular formula C37H55N3O4S and a molecular weight of 637.93 g/mol. Its IUPAC name is benzyl N-ethyl-N-[1-[[4-[methylsulfonyl-(3,3,5-trimethylcyclohexyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-ethyl-N-[1-[[4-[methylsulfonyl-(3,3,5-trimethylcyclohexyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]carbamate
PubChem CID18345168
Molecular FormulaC37H55N3O4S
Molecular Weight637.93 g/mol
Exact Mass637.39
IUPAC Namebenzyl N-ethyl-N-[1-[[4-[methylsulfonyl-(3,3,5-trimethylcyclohexyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]carbamate
SMILESCCN(C(=O)OCc1ccccc1)C1CCN(CC2CC(N(C3CC(C)CC(C)(C)C3)S(C)(=O)=O)CC2c2ccccc2)CC1
InChIInChI=1S/C37H55N3O4S/c1-6-39(36(41)44-27-29-13-9-7-10-14-29)32-17-19-38(20-18-32)26-31-22-33(23-35(31)30-15-11-8-12-16-30)40(45(5,42)43)34-21-28(2)24-37(3,4)25-34/h7-16,28,31-35H,6,17-27H2,1-5H3
InChIKeyBUPFKRYPQDKNCI-UHFFFAOYSA-N
XLogP7.15
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.93
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-ethyl-N-[1-[[(1S,2S)-4-methyl-2-phenylcyclopentyl]methyl]piperidin-4-yl]carbamate;1-tert-butyl-4-methylcyclohexane
CID 142033593
(4-nitrophenyl)methyl N-[1-[[4-[methyl(methylsulfonyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate
CID 18372797
benzyl N-[1-[[4-[benzoyl(methyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-butan-2-ylcarbamate
CID 70157140
(4-nitrophenyl)methyl N-[1-[[4-[methyl-(2-phenylacetyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate
CID 18372805
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-[1-[[(3S,4S)-1-(cyclohexanecarbonyl)-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]-N-ethylcarbamate
CID 54327273
(2R)-2-[[3-(3-fluorophenyl)-4-[[4-[(3-fluorophenyl)methoxycarbonyl-propylamino]piperidin-1-yl]methyl]cyclopentyl]-methylamino]-3-methylbutanoic acid;dihydrochloride
CID 70157447
2-[2-methylpropyl-[3-[[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid;dihydrochloride
CID 70157486
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[ethyl(2-phenylethoxycarbonyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
CID 59895060
benzyl N-[1-(2-aminoacetyl)piperidin-4-yl]-N-ethylcarbamate
CID 66566688

Frequently Asked Questions

What is the IUPAC name of benzyl N-ethyl-N-[1-[[4-[methylsulfonyl-(3,3,5-trimethylcyclohexyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]carbamate?
The IUPAC name of benzyl N-ethyl-N-[1-[[4-[methylsulfonyl-(3,3,5-trimethylcyclohexyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]carbamate (CID 18345168) is benzyl N-ethyl-N-[1-[[4-[methylsulfonyl-(3,3,5-trimethylcyclohexyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]carbamate.
What is the SMILES notation for benzyl N-ethyl-N-[1-[[4-[methylsulfonyl-(3,3,5-trimethylcyclohexyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]carbamate?
The canonical SMILES for benzyl N-ethyl-N-[1-[[4-[methylsulfonyl-(3,3,5-trimethylcyclohexyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]carbamate is CCN(C(=O)OCc1ccccc1)C1CCN(CC2CC(N(C3CC(C)CC(C)(C)C3)S(C)(=O)=O)CC2c2ccccc2)CC1.
What is the InChIKey of benzyl N-ethyl-N-[1-[[4-[methylsulfonyl-(3,3,5-trimethylcyclohexyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]carbamate?
The InChIKey is BUPFKRYPQDKNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H55N3O4S/c1-6-39(36(41)44-27-29-13-9-7-10-14-29)32-17-19-38(20-18-32)26-31-22-33(23-35(31)30-15-11-8-12-16-30)40(45(5,42)43)34-21-28(2)24-37(3,4)25-34/h7-16,28,31-35H,6,17-27H2,1-5H3.
What are the key properties of benzyl N-ethyl-N-[1-[[4-[methylsulfonyl-(3,3,5-trimethylcyclohexyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]carbamate?
benzyl N-ethyl-N-[1-[[4-[methylsulfonyl-(3,3,5-trimethylcyclohexyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]carbamate has a molecular weight of 637.93 g/mol, XLogP of 7.15, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-ethyl-N-[1-[[4-[methylsulfonyl-(3,3,5-trimethylcyclohexyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 18345168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).