4-(3-phenylpropyl)-1-[4-[4-(3-phenylpropyl)piperidin-1-yl]butyl]piperidine;dihydrochloride

C32H50Cl2N2 — CID 70096793

IUPAC4-(3-phenylpropyl)-1-[4-[4-(3-phenylpropyl)piperidin-1-yl]butyl]piperidine;dihydrochloride
SMILESCl.Cl.c1ccc(CCCC2CCN(CCCCN3CCC(CCCc4ccccc4)CC3)CC2)cc1
InChIInChI=1S/C32H48N2.2ClH/c1-3-11-29(12-4-1)15-9-17-31-19-25-33(26-20-31)23-7-8-24-34-27-21-32(22-28-34)18-10-16-30-13-5-2-6-14-30;;/h1-6,11-14,31-32H,7-10,15-28H2;2*1H
InChIKeyDHTGAUBZGQWUBD-UHFFFAOYSA-N
MW533.67 g/mol
LogP8.08
Rot. Bonds13

About 4-(3-phenylpropyl)-1-[4-[4-(3-phenylpropyl)piperidin-1-yl]butyl]piperidine;dihydrochloride

4-(3-phenylpropyl)-1-[4-[4-(3-phenylpropyl)piperidin-1-yl]butyl]piperidine;dihydrochloride (PubChem CID 70096793) has the molecular formula C32H50Cl2N2 and a molecular weight of 533.67 g/mol. Its IUPAC name is 4-(3-phenylpropyl)-1-[4-[4-(3-phenylpropyl)piperidin-1-yl]butyl]piperidine;dihydrochloride.

Molecular Properties

Compound Name4-(3-phenylpropyl)-1-[4-[4-(3-phenylpropyl)piperidin-1-yl]butyl]piperidine;dihydrochloride
PubChem CID70096793
Molecular FormulaC32H50Cl2N2
Molecular Weight533.67 g/mol
Exact Mass532.34
IUPAC Name4-(3-phenylpropyl)-1-[4-[4-(3-phenylpropyl)piperidin-1-yl]butyl]piperidine;dihydrochloride
SMILESCl.Cl.c1ccc(CCCC2CCN(CCCCN3CCC(CCCc4ccccc4)CC3)CC2)cc1
InChIInChI=1S/C32H48N2.2ClH/c1-3-11-29(12-4-1)15-9-17-31-19-25-33(26-20-31)23-7-8-24-34-27-21-32(22-28-34)18-10-16-30-13-5-2-6-14-30;;/h1-6,11-14,31-32H,7-10,15-28H2;2*1H
InChIKeyDHTGAUBZGQWUBD-UHFFFAOYSA-N
XLogP8.08
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.67
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[1-(4-phenylbutyl)piperidin-4-yl]methanamine
CID 69419059
4-(3-phenylpropyl)-1-(6-piperidin-2-ylhexyl)piperidine
CID 70079298
1,4-bis(2-phenylethyl)piperidine
CID 86059939
4-(chloromethyl)-1-(3-phenylpropyl)piperidine
CID 55183322
1-(2-phenoxyethyl)-4-(4-phenylbutyl)piperidine;hydrochloride
CID 117067777
4-(3-phenylpropyl)piperidine-1-carboxylic acid
CID 67759674
4-methyl-1-(4-phenylbutyl)piperidine
CID 118534913
[(3S)-1-(4-phenylbutyl)pyrrolidin-3-yl]methanol
CID 129380566
1-hexyl-4-[3-(4-methylphenyl)propyl]piperidine
CID 86175375
N-[[1-(4-phenylbutyl)piperidin-4-yl]methyl]ethanamine
CID 114333870
3-(bromomethyl)-1-(3-phenylpropyl)pyrrolidine
CID 80691457
1-[4-(3-phenylpropoxy)butyl]piperidin-4-amine
CID 141012569

Frequently Asked Questions

What is the IUPAC name of 4-(3-phenylpropyl)-1-[4-[4-(3-phenylpropyl)piperidin-1-yl]butyl]piperidine;dihydrochloride?
The IUPAC name of 4-(3-phenylpropyl)-1-[4-[4-(3-phenylpropyl)piperidin-1-yl]butyl]piperidine;dihydrochloride (CID 70096793) is 4-(3-phenylpropyl)-1-[4-[4-(3-phenylpropyl)piperidin-1-yl]butyl]piperidine;dihydrochloride.
What is the SMILES notation for 4-(3-phenylpropyl)-1-[4-[4-(3-phenylpropyl)piperidin-1-yl]butyl]piperidine;dihydrochloride?
The canonical SMILES for 4-(3-phenylpropyl)-1-[4-[4-(3-phenylpropyl)piperidin-1-yl]butyl]piperidine;dihydrochloride is Cl.Cl.c1ccc(CCCC2CCN(CCCCN3CCC(CCCc4ccccc4)CC3)CC2)cc1.
What is the InChIKey of 4-(3-phenylpropyl)-1-[4-[4-(3-phenylpropyl)piperidin-1-yl]butyl]piperidine;dihydrochloride?
The InChIKey is DHTGAUBZGQWUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48N2.2ClH/c1-3-11-29(12-4-1)15-9-17-31-19-25-33(26-20-31)23-7-8-24-34-27-21-32(22-28-34)18-10-16-30-13-5-2-6-14-30;;/h1-6,11-14,31-32H,7-10,15-28H2;2*1H.
What are the key properties of 4-(3-phenylpropyl)-1-[4-[4-(3-phenylpropyl)piperidin-1-yl]butyl]piperidine;dihydrochloride?
4-(3-phenylpropyl)-1-[4-[4-(3-phenylpropyl)piperidin-1-yl]butyl]piperidine;dihydrochloride has a molecular weight of 533.67 g/mol, XLogP of 8.08, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-phenylpropyl)-1-[4-[4-(3-phenylpropyl)piperidin-1-yl]butyl]piperidine;dihydrochloride is sourced from PubChem (CID 70096793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).