buta-1,3-diene;2-cyclopropyl-2-(3-phenylpyrrolidin-1-yl)acetic acid;1-methyl-4-(3-phenylpropyl)piperidine

C34H48N2O2 — CID 142021351

IUPACbuta-1,3-diene;2-cyclopropyl-2-(3-phenylpyrrolidin-1-yl)acetic acid;1-methyl-4-(3-phenylpropyl)piperidine
SMILESC=CC=C.CN1CCC(CCCc2ccccc2)CC1.O=C(O)C(C1CC1)N1CCC(c2ccccc2)C1
InChIInChI=1S/C15H19NO2.C15H23N.C4H6/c17-15(18)14(12-6-7-12)16-9-8-13(10-16)11-4-2-1-3-5-11;1-16-12-10-15(11-13-16)9-5-8-14-6-3-2-4-7-14;1-3-4-2/h1-5,12-14H,6-10H2,(H,17,18);2-4,6-7,15H,5,8-13H2,1H3;3-4H,1-2H2
InChIKeyROECCDDWKQXIBI-UHFFFAOYSA-N
MW516.77 g/mol
LogP7.05
Rot. Bonds9

About buta-1,3-diene;2-cyclopropyl-2-(3-phenylpyrrolidin-1-yl)acetic acid;1-methyl-4-(3-phenylpropyl)piperidine

buta-1,3-diene;2-cyclopropyl-2-(3-phenylpyrrolidin-1-yl)acetic acid;1-methyl-4-(3-phenylpropyl)piperidine (PubChem CID 142021351) has the molecular formula C34H48N2O2 and a molecular weight of 516.77 g/mol. Its IUPAC name is buta-1,3-diene;2-cyclopropyl-2-(3-phenylpyrrolidin-1-yl)acetic acid;1-methyl-4-(3-phenylpropyl)piperidine.

Molecular Properties

Compound Namebuta-1,3-diene;2-cyclopropyl-2-(3-phenylpyrrolidin-1-yl)acetic acid;1-methyl-4-(3-phenylpropyl)piperidine
PubChem CID142021351
Molecular FormulaC34H48N2O2
Molecular Weight516.77 g/mol
Exact Mass516.37
IUPAC Namebuta-1,3-diene;2-cyclopropyl-2-(3-phenylpyrrolidin-1-yl)acetic acid;1-methyl-4-(3-phenylpropyl)piperidine
SMILESC=CC=C.CN1CCC(CCCc2ccccc2)CC1.O=C(O)C(C1CC1)N1CCC(c2ccccc2)C1
InChIInChI=1S/C15H19NO2.C15H23N.C4H6/c17-15(18)14(12-6-7-12)16-9-8-13(10-16)11-4-2-1-3-5-11;1-16-12-10-15(11-13-16)9-5-8-14-6-3-2-4-7-14;1-3-4-2/h1-5,12-14H,6-10H2,(H,17,18);2-4,6-7,15H,5,8-13H2,1H3;3-4H,1-2H2
InChIKeyROECCDDWKQXIBI-UHFFFAOYSA-N
XLogP7.05
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.77
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-cyclohexyl-2-(3-phenylpyrrolidin-1-yl)acetic acid;4-[3-(3,5-difluorophenyl)propyl]-1-methylpiperidine
CID 142021161
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
2-cyclohexyl-2-[(3S)-3-phenylpyrrolidin-1-yl]acetic acid;1-methyl-4-(2-methyl-3-phenylpropyl)piperidine
CID 142021396
(2R)-2-cyclopropyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
CID 501059
3-cyclohexyl-3-(3-phenylpyrrolidin-1-yl)prop-1-en-2-ol;4-(2,2-dimethyl-3-phenylpropyl)-1-methylpiperidine
CID 142021016
3-cyclobutyl-2-(3-phenylpyrrolidin-1-yl)propanoic acid;1-(1-methylpiperidin-4-yl)-3-phenylpropan-1-ol
CID 142021357
benzene;2-cyclohexyl-2-[3-[[4-(4-phenylbutyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
CID 142021326
(2R)-2-cyclohexyl-2-[(3S)-3-phenylpyrrolidin-1-yl]acetic acid;2-phenylethyl N-(2-methylcyclopropyl)-N-(1-methylpiperidin-4-yl)carbamate
CID 142021472
4-(3-benzyl-1-methylpyrazol-5-yl)-1-methylpiperidine;(2R)-2-cyclohexyl-2-(3-phenylpyrrolidin-1-yl)acetic acid
CID 142020933
3-cyclobutyl-2-(3-phenylpyrrolidin-1-yl)propanoic acid;4-(3,3-difluoro-3-phenylpropyl)-1-methylpiperidine
CID 142021125
benzyl N-(2-methylcyclopropyl)-N-(1-methylpiperidin-4-yl)carbamate;(2R)-2-cyclohexyl-2-(3-phenylpyrrolidin-1-yl)acetic acid
CID 142021412
(2R)-2-cyclohexyl-2-[(3S)-3-phenylpyrrolidin-1-yl]acetic acid;N,N'-diamino-4-[3-(4-hydroxy-1-methylpiperidin-4-yl)propyl]benzenecarboximidamide
CID 142021142

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;2-cyclopropyl-2-(3-phenylpyrrolidin-1-yl)acetic acid;1-methyl-4-(3-phenylpropyl)piperidine?
The IUPAC name of buta-1,3-diene;2-cyclopropyl-2-(3-phenylpyrrolidin-1-yl)acetic acid;1-methyl-4-(3-phenylpropyl)piperidine (CID 142021351) is buta-1,3-diene;2-cyclopropyl-2-(3-phenylpyrrolidin-1-yl)acetic acid;1-methyl-4-(3-phenylpropyl)piperidine.
What is the SMILES notation for buta-1,3-diene;2-cyclopropyl-2-(3-phenylpyrrolidin-1-yl)acetic acid;1-methyl-4-(3-phenylpropyl)piperidine?
The canonical SMILES for buta-1,3-diene;2-cyclopropyl-2-(3-phenylpyrrolidin-1-yl)acetic acid;1-methyl-4-(3-phenylpropyl)piperidine is C=CC=C.CN1CCC(CCCc2ccccc2)CC1.O=C(O)C(C1CC1)N1CCC(c2ccccc2)C1.
What is the InChIKey of buta-1,3-diene;2-cyclopropyl-2-(3-phenylpyrrolidin-1-yl)acetic acid;1-methyl-4-(3-phenylpropyl)piperidine?
The InChIKey is ROECCDDWKQXIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2.C15H23N.C4H6/c17-15(18)14(12-6-7-12)16-9-8-13(10-16)11-4-2-1-3-5-11;1-16-12-10-15(11-13-16)9-5-8-14-6-3-2-4-7-14;1-3-4-2/h1-5,12-14H,6-10H2,(H,17,18);2-4,6-7,15H,5,8-13H2,1H3;3-4H,1-2H2.
What are the key properties of buta-1,3-diene;2-cyclopropyl-2-(3-phenylpyrrolidin-1-yl)acetic acid;1-methyl-4-(3-phenylpropyl)piperidine?
buta-1,3-diene;2-cyclopropyl-2-(3-phenylpyrrolidin-1-yl)acetic acid;1-methyl-4-(3-phenylpropyl)piperidine has a molecular weight of 516.77 g/mol, XLogP of 7.05, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;2-cyclopropyl-2-(3-phenylpyrrolidin-1-yl)acetic acid;1-methyl-4-(3-phenylpropyl)piperidine is sourced from PubChem (CID 142021351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).