benzene;ethane;hexanoic acid;1-[(3-methylcyclopentyl)methyl]-4-(3-phenylpropyl)piperidine

C35H57NO2 — CID 142033420

IUPACbenzene;ethane;hexanoic acid;1-[(3-methylcyclopentyl)methyl]-4-(3-phenylpropyl)piperidine
SMILESCC.CC1CCC(CN2CCC(CCCc3ccccc3)CC2)C1.CCCCCC(=O)O.c1ccccc1
InChIInChI=1S/C21H33N.C6H12O2.C6H6.C2H6/c1-18-10-11-21(16-18)17-22-14-12-20(13-15-22)9-5-8-19-6-3-2-4-7-19;1-2-3-4-5-6(7)8;1-2-4-6-5-3-1;1-2/h2-4,6-7,18,20-21H,5,8-17H2,1H3;2-5H2,1H3,(H,7,8);1-6H;1-2H3
InChIKeyLXJYNGSDGNYRNS-UHFFFAOYSA-N
MW523.85 g/mol
LogP9.52
Rot. Bonds10

About benzene;ethane;hexanoic acid;1-[(3-methylcyclopentyl)methyl]-4-(3-phenylpropyl)piperidine

benzene;ethane;hexanoic acid;1-[(3-methylcyclopentyl)methyl]-4-(3-phenylpropyl)piperidine (PubChem CID 142033420) has the molecular formula C35H57NO2 and a molecular weight of 523.85 g/mol. Its IUPAC name is benzene;ethane;hexanoic acid;1-[(3-methylcyclopentyl)methyl]-4-(3-phenylpropyl)piperidine.

Molecular Properties

Compound Namebenzene;ethane;hexanoic acid;1-[(3-methylcyclopentyl)methyl]-4-(3-phenylpropyl)piperidine
PubChem CID142033420
Molecular FormulaC35H57NO2
Molecular Weight523.85 g/mol
Exact Mass523.44
IUPAC Namebenzene;ethane;hexanoic acid;1-[(3-methylcyclopentyl)methyl]-4-(3-phenylpropyl)piperidine
SMILESCC.CC1CCC(CN2CCC(CCCc3ccccc3)CC2)C1.CCCCCC(=O)O.c1ccccc1
InChIInChI=1S/C21H33N.C6H12O2.C6H6.C2H6/c1-18-10-11-21(16-18)17-22-14-12-20(13-15-22)9-5-8-19-6-3-2-4-7-19;1-2-3-4-5-6(7)8;1-2-4-6-5-3-1;1-2/h2-4,6-7,18,20-21H,5,8-17H2,1H3;2-5H2,1H3,(H,7,8);1-6H;1-2H3
InChIKeyLXJYNGSDGNYRNS-UHFFFAOYSA-N
XLogP9.52
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.85
LogP ≤ 59.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

benzene;ethylcyclopentane;4-[3-(4-fluorophenyl)propyl]-1-[(3-methylcyclopentyl)methyl]piperidine;hexanoic acid
CID 142033492
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
benzene;benzyl N-methyl-N-[3-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]carbamate
CID 142032996
pentadecanoic acid;3-phenylpropylbenzene
CID 158688900
benzene;N-methyl-N-[3-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]cyclohexanamine
CID 142033004
benzene;N-methylsulfanyl-N-[3-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]cyclohexanamine
CID 142032855
4-(3-phenylpropyl)-1-[4-[4-(3-phenylpropyl)piperidin-1-yl]butyl]piperidine;dihydrochloride
CID 70096793
4-(3-phenylpropyl)piperidine-1-carboxylic acid
CID 67759674
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
6-bromo-1-[4-(3-phenylpropyl)piperidin-1-yl]hexan-1-one
CID 70078879

Frequently Asked Questions

What is the IUPAC name of benzene;ethane;hexanoic acid;1-[(3-methylcyclopentyl)methyl]-4-(3-phenylpropyl)piperidine?
The IUPAC name of benzene;ethane;hexanoic acid;1-[(3-methylcyclopentyl)methyl]-4-(3-phenylpropyl)piperidine (CID 142033420) is benzene;ethane;hexanoic acid;1-[(3-methylcyclopentyl)methyl]-4-(3-phenylpropyl)piperidine.
What is the SMILES notation for benzene;ethane;hexanoic acid;1-[(3-methylcyclopentyl)methyl]-4-(3-phenylpropyl)piperidine?
The canonical SMILES for benzene;ethane;hexanoic acid;1-[(3-methylcyclopentyl)methyl]-4-(3-phenylpropyl)piperidine is CC.CC1CCC(CN2CCC(CCCc3ccccc3)CC2)C1.CCCCCC(=O)O.c1ccccc1.
What is the InChIKey of benzene;ethane;hexanoic acid;1-[(3-methylcyclopentyl)methyl]-4-(3-phenylpropyl)piperidine?
The InChIKey is LXJYNGSDGNYRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N.C6H12O2.C6H6.C2H6/c1-18-10-11-21(16-18)17-22-14-12-20(13-15-22)9-5-8-19-6-3-2-4-7-19;1-2-3-4-5-6(7)8;1-2-4-6-5-3-1;1-2/h2-4,6-7,18,20-21H,5,8-17H2,1H3;2-5H2,1H3,(H,7,8);1-6H;1-2H3.
What are the key properties of benzene;ethane;hexanoic acid;1-[(3-methylcyclopentyl)methyl]-4-(3-phenylpropyl)piperidine?
benzene;ethane;hexanoic acid;1-[(3-methylcyclopentyl)methyl]-4-(3-phenylpropyl)piperidine has a molecular weight of 523.85 g/mol, XLogP of 9.52, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;ethane;hexanoic acid;1-[(3-methylcyclopentyl)methyl]-4-(3-phenylpropyl)piperidine is sourced from PubChem (CID 142033420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).