benzene;2-cyclohexyl-2-[3-[[4-(4-phenylbutyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid

C34H50N2O2 — CID 142021326

IUPACbenzene;2-cyclohexyl-2-[3-[[4-(4-phenylbutyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
SMILESO=C(O)C(C1CCCCC1)N1CCC(CN2CCC(CCCCc3ccccc3)CC2)C1.c1ccccc1
InChIInChI=1S/C28H44N2O2.C6H6/c31-28(32)27(26-13-5-2-6-14-26)30-20-17-25(22-30)21-29-18-15-24(16-19-29)12-8-7-11-23-9-3-1-4-10-23;1-2-4-6-5-3-1/h1,3-4,9-10,24-27H,2,5-8,11-22H2,(H,31,32);1-6H
InChIKeyMGVAGTPVJGFFOO-UHFFFAOYSA-N
MW518.79 g/mol
LogP7.15
Rot. Bonds10

About benzene;2-cyclohexyl-2-[3-[[4-(4-phenylbutyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid

benzene;2-cyclohexyl-2-[3-[[4-(4-phenylbutyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid (PubChem CID 142021326) has the molecular formula C34H50N2O2 and a molecular weight of 518.79 g/mol. Its IUPAC name is benzene;2-cyclohexyl-2-[3-[[4-(4-phenylbutyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Namebenzene;2-cyclohexyl-2-[3-[[4-(4-phenylbutyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
PubChem CID142021326
Molecular FormulaC34H50N2O2
Molecular Weight518.79 g/mol
Exact Mass518.39
IUPAC Namebenzene;2-cyclohexyl-2-[3-[[4-(4-phenylbutyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
SMILESO=C(O)C(C1CCCCC1)N1CCC(CN2CCC(CCCCc3ccccc3)CC2)C1.c1ccccc1
InChIInChI=1S/C28H44N2O2.C6H6/c31-28(32)27(26-13-5-2-6-14-26)30-20-17-25(22-30)21-29-18-15-24(16-19-29)12-8-7-11-23-9-3-1-4-10-23;1-2-4-6-5-3-1/h1,3-4,9-10,24-27H,2,5-8,11-22H2,(H,31,32);1-6H
InChIKeyMGVAGTPVJGFFOO-UHFFFAOYSA-N
XLogP7.15
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.79
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzene;2-cyclohexyl-2-[3-[[4-(4-phenylbutyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid with MolForge

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Related Compounds

(2R)-2-cyclopropyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
CID 501059
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(3,5-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
CID 20672355
benzene;buta-1,3-diene;2-cyclohexyl-2-[3-[[4-[1-(2-methylprop-1-enylsulfanyl)ethenyl-(2-phenylethyl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
CID 142021756
2-cyclohexyl-2-(3-phenylpyrrolidin-1-yl)acetic acid;4-[3-(3,5-difluorophenyl)propyl]-1-methylpiperidine
CID 142021161
(2R)-2-[(3S,4S)-3-[[4-[3-(3-cyano-4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
CID 59963216
2-[3-[[4-[3-(2-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
CID 20672484
2-cyclohexyl-2-[3-[[4-[3-(2-ethynylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
CID 20672574
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(3,4-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid
CID 59963294
(2R)-3-cyclobutyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
CID 501062
buta-1,3-diene;2-cyclopropyl-2-(3-phenylpyrrolidin-1-yl)acetic acid;1-methyl-4-(3-phenylpropyl)piperidine
CID 142021351
buta-1,3-diene;1-(2-cyclohexylethyl)-3-phenylpyrrolidine;2-cyclohexyl-2-(3-phenylpyrrolidin-1-yl)acetic acid;ethane;ethenol;1-methyl-4-(3-phenylpropyl)piperidine;1-[(1-methylpiperidin-4-yl)methyl]-2,3-dihydroindole
CID 142021061
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(3,4-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]acetic acid
CID 20672349

Frequently Asked Questions

What is the IUPAC name of benzene;2-cyclohexyl-2-[3-[[4-(4-phenylbutyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?
The IUPAC name of benzene;2-cyclohexyl-2-[3-[[4-(4-phenylbutyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid (CID 142021326) is benzene;2-cyclohexyl-2-[3-[[4-(4-phenylbutyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for benzene;2-cyclohexyl-2-[3-[[4-(4-phenylbutyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?
The canonical SMILES for benzene;2-cyclohexyl-2-[3-[[4-(4-phenylbutyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid is O=C(O)C(C1CCCCC1)N1CCC(CN2CCC(CCCCc3ccccc3)CC2)C1.c1ccccc1.
What is the InChIKey of benzene;2-cyclohexyl-2-[3-[[4-(4-phenylbutyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?
The InChIKey is MGVAGTPVJGFFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N2O2.C6H6/c31-28(32)27(26-13-5-2-6-14-26)30-20-17-25(22-30)21-29-18-15-24(16-19-29)12-8-7-11-23-9-3-1-4-10-23;1-2-4-6-5-3-1/h1,3-4,9-10,24-27H,2,5-8,11-22H2,(H,31,32);1-6H.
What are the key properties of benzene;2-cyclohexyl-2-[3-[[4-(4-phenylbutyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?
benzene;2-cyclohexyl-2-[3-[[4-(4-phenylbutyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid has a molecular weight of 518.79 g/mol, XLogP of 7.15, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;2-cyclohexyl-2-[3-[[4-(4-phenylbutyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 142021326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).