benzene;benzyl N-methyl-N-[3-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]carbamate

C35H46N2O2 — CID 142032996

IUPACbenzene;benzyl N-methyl-N-[3-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]carbamate
SMILESCN(C(=O)OCc1ccccc1)C1CCC(CN2CCC(CCCc3ccccc3)CC2)C1.c1ccccc1
InChIInChI=1S/C29H40N2O2.C6H6/c1-30(29(32)33-23-26-11-6-3-7-12-26)28-16-15-27(21-28)22-31-19-17-25(18-20-31)14-8-13-24-9-4-2-5-10-24;1-2-4-6-5-3-1/h2-7,9-12,25,27-28H,8,13-23H2,1H3;1-6H
InChIKeyJWYOCOUOKGDYGJ-UHFFFAOYSA-N
MW526.77 g/mol
LogP7.85
Rot. Bonds9

About benzene;benzyl N-methyl-N-[3-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]carbamate

benzene;benzyl N-methyl-N-[3-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]carbamate (PubChem CID 142032996) has the molecular formula C35H46N2O2 and a molecular weight of 526.77 g/mol. Its IUPAC name is benzene;benzyl N-methyl-N-[3-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]carbamate.

Molecular Properties

Compound Namebenzene;benzyl N-methyl-N-[3-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]carbamate
PubChem CID142032996
Molecular FormulaC35H46N2O2
Molecular Weight526.77 g/mol
Exact Mass526.36
IUPAC Namebenzene;benzyl N-methyl-N-[3-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]carbamate
SMILESCN(C(=O)OCc1ccccc1)C1CCC(CN2CCC(CCCc3ccccc3)CC2)C1.c1ccccc1
InChIInChI=1S/C29H40N2O2.C6H6/c1-30(29(32)33-23-26-11-6-3-7-12-26)28-16-15-27(21-28)22-31-19-17-25(18-20-31)14-8-13-24-9-4-2-5-10-24;1-2-4-6-5-3-1/h2-7,9-12,25,27-28H,8,13-23H2,1H3;1-6H
InChIKeyJWYOCOUOKGDYGJ-UHFFFAOYSA-N
XLogP7.85
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.77
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[methyl-[(3R)-3-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]amino]acetic acid
CID 153052530
methyl N-cyclobutyl-N-[3-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]carbamate
CID 142032884
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
benzene;N-methyl-N-[3-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]cyclohexanamine
CID 142033004
methyl N-(2-cyclohexylcyclohexyl)-N-[3-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]carbamate
CID 142032910
benzene;N-methylsulfanyl-N-[3-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]cyclohexanamine
CID 142032855
tert-butyl N-methyl-N-[3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]carbamate
CID 22982761
benzyl N-[(1R,3R,4S)-3,4-dihydroxycyclohexyl]-N-methylcarbamate
CID 67475983
benzene;2-[cyclohexyl-[(3R)-3-[[4-[3-(4-methylphenyl)propyl]piperidin-1-yl]methyl]cyclopentyl]amino]acetic acid
CID 142033378
benzene;2-[cyclopentylmethyl-[3-[[4-[3-(4-methylphenyl)propyl]piperidin-1-yl]methyl]cyclopentyl]amino]acetic acid
CID 142033383
benzyl N-(4-aminocyclohexyl)-N-methylcarbamate
CID 91599052
N-[3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]cyclopentyl]-N-methylbenzenesulfinamide
CID 142032852

Frequently Asked Questions

What is the IUPAC name of benzene;benzyl N-methyl-N-[3-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]carbamate?
The IUPAC name of benzene;benzyl N-methyl-N-[3-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]carbamate (CID 142032996) is benzene;benzyl N-methyl-N-[3-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]carbamate.
What is the SMILES notation for benzene;benzyl N-methyl-N-[3-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]carbamate?
The canonical SMILES for benzene;benzyl N-methyl-N-[3-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]carbamate is CN(C(=O)OCc1ccccc1)C1CCC(CN2CCC(CCCc3ccccc3)CC2)C1.c1ccccc1.
What is the InChIKey of benzene;benzyl N-methyl-N-[3-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]carbamate?
The InChIKey is JWYOCOUOKGDYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O2.C6H6/c1-30(29(32)33-23-26-11-6-3-7-12-26)28-16-15-27(21-28)22-31-19-17-25(18-20-31)14-8-13-24-9-4-2-5-10-24;1-2-4-6-5-3-1/h2-7,9-12,25,27-28H,8,13-23H2,1H3;1-6H.
What are the key properties of benzene;benzyl N-methyl-N-[3-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]carbamate?
benzene;benzyl N-methyl-N-[3-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]carbamate has a molecular weight of 526.77 g/mol, XLogP of 7.85, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;benzyl N-methyl-N-[3-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]carbamate is sourced from PubChem (CID 142032996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).