benzyl N-ethyl-N-[1-[[(1S,2S)-4-methyl-2-phenylcyclopentyl]methyl]piperidin-4-yl]carbamate;1-tert-butyl-4-methylcyclohexane

C39H60N2O2 — CID 142033593

IUPACbenzyl N-ethyl-N-[1-[[(1S,2S)-4-methyl-2-phenylcyclopentyl]methyl]piperidin-4-yl]carbamate;1-tert-butyl-4-methylcyclohexane
SMILESCC1CCC(C(C)(C)C)CC1.CCN(C(=O)OCc1ccccc1)C1CCN(C[C@H]2CC(C)C[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C28H38N2O2.C11H22/c1-3-30(28(31)32-21-23-10-6-4-7-11-23)26-14-16-29(17-15-26)20-25-18-22(2)19-27(25)24-12-8-5-9-13-24;1-9-5-7-10(8-6-9)11(2,3)4/h4-13,22,25-27H,3,14-21H2,1-2H3;9-10H,5-8H2,1-4H3/t22?,25-,27-;/m1./s1
InChIKeyJGWLCNSWMRANPH-NYBHRMASSA-N
MW588.92 g/mol
LogP9.80
Rot. Bonds7

About benzyl N-ethyl-N-[1-[[(1S,2S)-4-methyl-2-phenylcyclopentyl]methyl]piperidin-4-yl]carbamate;1-tert-butyl-4-methylcyclohexane

benzyl N-ethyl-N-[1-[[(1S,2S)-4-methyl-2-phenylcyclopentyl]methyl]piperidin-4-yl]carbamate;1-tert-butyl-4-methylcyclohexane (PubChem CID 142033593) has the molecular formula C39H60N2O2 and a molecular weight of 588.92 g/mol. Its IUPAC name is benzyl N-ethyl-N-[1-[[(1S,2S)-4-methyl-2-phenylcyclopentyl]methyl]piperidin-4-yl]carbamate;1-tert-butyl-4-methylcyclohexane.

Molecular Properties

Compound Namebenzyl N-ethyl-N-[1-[[(1S,2S)-4-methyl-2-phenylcyclopentyl]methyl]piperidin-4-yl]carbamate;1-tert-butyl-4-methylcyclohexane
PubChem CID142033593
Molecular FormulaC39H60N2O2
Molecular Weight588.92 g/mol
Exact Mass588.47
IUPAC Namebenzyl N-ethyl-N-[1-[[(1S,2S)-4-methyl-2-phenylcyclopentyl]methyl]piperidin-4-yl]carbamate;1-tert-butyl-4-methylcyclohexane
SMILESCC1CCC(C(C)(C)C)CC1.CCN(C(=O)OCc1ccccc1)C1CCN(C[C@H]2CC(C)C[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C28H38N2O2.C11H22/c1-3-30(28(31)32-21-23-10-6-4-7-11-23)26-14-16-29(17-15-26)20-25-18-22(2)19-27(25)24-12-8-5-9-13-24;1-9-5-7-10(8-6-9)11(2,3)4/h4-13,22,25-27H,3,14-21H2,1-2H3;9-10H,5-8H2,1-4H3/t22?,25-,27-;/m1./s1
InChIKeyJGWLCNSWMRANPH-NYBHRMASSA-N
XLogP9.80
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.92
LogP ≤ 59.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-ethyl-N-[1-[(2-phenyl-4-phenylmethoxycyclopentyl)methyl]piperidin-4-yl]carbamate;hydrochloride
CID 70156908
benzyl N-[1-[[4-[benzenesulfonyl(methyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-ethylcarbamate
CID 18345148
benzyl N-ethyl-N-[1-[[4-[methylsulfonyl-(3,3,5-trimethylcyclohexyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]carbamate
CID 18345168
benzyl N-[1-[[4-[benzoyl(methyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-butan-2-ylcarbamate
CID 70157140
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
tert-butyl N-methyl-N-[3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]carbamate
CID 22982761
benzyl N-[1-[[(3S,4S)-1-(cyclohexanecarbonyl)-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]-N-ethylcarbamate
CID 54327273
(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
2-[[3-[[4-[(4-fluorophenyl)methoxycarbonyl-propylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-4-methylpentanoic acid
CID 22890989
(2R)-2-[[3-(3-fluorophenyl)-4-[[4-[(3-fluorophenyl)methoxycarbonyl-propylamino]piperidin-1-yl]methyl]cyclopentyl]-methylamino]-3-methylbutanoic acid;dihydrochloride
CID 70157447
(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-ethyl-N-[1-[[(1S,2S)-4-methyl-2-phenylcyclopentyl]methyl]piperidin-4-yl]carbamate;1-tert-butyl-4-methylcyclohexane?
The IUPAC name of benzyl N-ethyl-N-[1-[[(1S,2S)-4-methyl-2-phenylcyclopentyl]methyl]piperidin-4-yl]carbamate;1-tert-butyl-4-methylcyclohexane (CID 142033593) is benzyl N-ethyl-N-[1-[[(1S,2S)-4-methyl-2-phenylcyclopentyl]methyl]piperidin-4-yl]carbamate;1-tert-butyl-4-methylcyclohexane.
What is the SMILES notation for benzyl N-ethyl-N-[1-[[(1S,2S)-4-methyl-2-phenylcyclopentyl]methyl]piperidin-4-yl]carbamate;1-tert-butyl-4-methylcyclohexane?
The canonical SMILES for benzyl N-ethyl-N-[1-[[(1S,2S)-4-methyl-2-phenylcyclopentyl]methyl]piperidin-4-yl]carbamate;1-tert-butyl-4-methylcyclohexane is CC1CCC(C(C)(C)C)CC1.CCN(C(=O)OCc1ccccc1)C1CCN(C[C@H]2CC(C)C[C@@H]2c2ccccc2)CC1.
What is the InChIKey of benzyl N-ethyl-N-[1-[[(1S,2S)-4-methyl-2-phenylcyclopentyl]methyl]piperidin-4-yl]carbamate;1-tert-butyl-4-methylcyclohexane?
The InChIKey is JGWLCNSWMRANPH-NYBHRMASSA-N. The full InChI is InChI=1S/C28H38N2O2.C11H22/c1-3-30(28(31)32-21-23-10-6-4-7-11-23)26-14-16-29(17-15-26)20-25-18-22(2)19-27(25)24-12-8-5-9-13-24;1-9-5-7-10(8-6-9)11(2,3)4/h4-13,22,25-27H,3,14-21H2,1-2H3;9-10H,5-8H2,1-4H3/t22?,25-,27-;/m1./s1.
What are the key properties of benzyl N-ethyl-N-[1-[[(1S,2S)-4-methyl-2-phenylcyclopentyl]methyl]piperidin-4-yl]carbamate;1-tert-butyl-4-methylcyclohexane?
benzyl N-ethyl-N-[1-[[(1S,2S)-4-methyl-2-phenylcyclopentyl]methyl]piperidin-4-yl]carbamate;1-tert-butyl-4-methylcyclohexane has a molecular weight of 588.92 g/mol, XLogP of 9.80, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-ethyl-N-[1-[[(1S,2S)-4-methyl-2-phenylcyclopentyl]methyl]piperidin-4-yl]carbamate;1-tert-butyl-4-methylcyclohexane is sourced from PubChem (CID 142033593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).