7-[(2R)-butan-2-yl]-1-pentyl-3,4-dihydro-2H-quinoline;4-(4-ethylphenyl)piperidine

C31H48N2 — CID 143066340

IUPAC7-[(2R)-butan-2-yl]-1-pentyl-3,4-dihydro-2H-quinoline;4-(4-ethylphenyl)piperidine
SMILESCCCCCN1CCCc2ccc([C@H](C)CC)cc21.CCc1ccc(C2CCNCC2)cc1
InChIInChI=1S/C18H29N.C13H19N/c1-4-6-7-12-19-13-8-9-16-10-11-17(14-18(16)19)15(3)5-2;1-2-11-3-5-12(6-4-11)13-7-9-14-10-8-13/h10-11,14-15H,4-9,12-13H2,1-3H3;3-6,13-14H,2,7-10H2,1H3/t15-;/m1./s1
InChIKeyLGCINBXMFBHSAJ-XFULWGLBSA-N
MW448.74 g/mol
LogP7.86
Rot. Bonds8

About 7-[(2R)-butan-2-yl]-1-pentyl-3,4-dihydro-2H-quinoline;4-(4-ethylphenyl)piperidine

7-[(2R)-butan-2-yl]-1-pentyl-3,4-dihydro-2H-quinoline;4-(4-ethylphenyl)piperidine (PubChem CID 143066340) has the molecular formula C31H48N2 and a molecular weight of 448.74 g/mol. Its IUPAC name is 7-[(2R)-butan-2-yl]-1-pentyl-3,4-dihydro-2H-quinoline;4-(4-ethylphenyl)piperidine.

Molecular Properties

Compound Name7-[(2R)-butan-2-yl]-1-pentyl-3,4-dihydro-2H-quinoline;4-(4-ethylphenyl)piperidine
PubChem CID143066340
Molecular FormulaC31H48N2
Molecular Weight448.74 g/mol
Exact Mass448.38
IUPAC Name7-[(2R)-butan-2-yl]-1-pentyl-3,4-dihydro-2H-quinoline;4-(4-ethylphenyl)piperidine
SMILESCCCCCN1CCCc2ccc([C@H](C)CC)cc21.CCc1ccc(C2CCNCC2)cc1
InChIInChI=1S/C18H29N.C13H19N/c1-4-6-7-12-19-13-8-9-16-10-11-17(14-18(16)19)15(3)5-2;1-2-11-3-5-12(6-4-11)13-7-9-14-10-8-13/h10-11,14-15H,4-9,12-13H2,1-3H3;3-6,13-14H,2,7-10H2,1H3/t15-;/m1./s1
InChIKeyLGCINBXMFBHSAJ-XFULWGLBSA-N
XLogP7.86
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.74
LogP ≤ 57.86
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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Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-butan-2-yl]-1-pentyl-3,4-dihydro-2H-quinoline;4-(4-ethylphenyl)piperidine?
The IUPAC name of 7-[(2R)-butan-2-yl]-1-pentyl-3,4-dihydro-2H-quinoline;4-(4-ethylphenyl)piperidine (CID 143066340) is 7-[(2R)-butan-2-yl]-1-pentyl-3,4-dihydro-2H-quinoline;4-(4-ethylphenyl)piperidine.
What is the SMILES notation for 7-[(2R)-butan-2-yl]-1-pentyl-3,4-dihydro-2H-quinoline;4-(4-ethylphenyl)piperidine?
The canonical SMILES for 7-[(2R)-butan-2-yl]-1-pentyl-3,4-dihydro-2H-quinoline;4-(4-ethylphenyl)piperidine is CCCCCN1CCCc2ccc([C@H](C)CC)cc21.CCc1ccc(C2CCNCC2)cc1.
What is the InChIKey of 7-[(2R)-butan-2-yl]-1-pentyl-3,4-dihydro-2H-quinoline;4-(4-ethylphenyl)piperidine?
The InChIKey is LGCINBXMFBHSAJ-XFULWGLBSA-N. The full InChI is InChI=1S/C18H29N.C13H19N/c1-4-6-7-12-19-13-8-9-16-10-11-17(14-18(16)19)15(3)5-2;1-2-11-3-5-12(6-4-11)13-7-9-14-10-8-13/h10-11,14-15H,4-9,12-13H2,1-3H3;3-6,13-14H,2,7-10H2,1H3/t15-;/m1./s1.
What are the key properties of 7-[(2R)-butan-2-yl]-1-pentyl-3,4-dihydro-2H-quinoline;4-(4-ethylphenyl)piperidine?
7-[(2R)-butan-2-yl]-1-pentyl-3,4-dihydro-2H-quinoline;4-(4-ethylphenyl)piperidine has a molecular weight of 448.74 g/mol, XLogP of 7.86, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-butan-2-yl]-1-pentyl-3,4-dihydro-2H-quinoline;4-(4-ethylphenyl)piperidine is sourced from PubChem (CID 143066340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).