1-(4-benzhydrylpiperidin-1-yl)-N-decylmethanimine

C29H42N2 — CID 13097876

IUPAC1-(4-benzhydrylpiperidin-1-yl)-N-decylmethanimine
SMILESCCCCCCCCCC/N=C/N1CCC(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H42N2/c1-2-3-4-5-6-7-8-15-22-30-25-31-23-20-28(21-24-31)29(26-16-11-9-12-17-26)27-18-13-10-14-19-27/h9-14,16-19,25,28-29H,2-8,15,20-24H2,1H3/b30-25+
InChIKeyXGQIAOFTXDPNPU-QCWLDUFUSA-N
MW418.67 g/mol
LogP7.70
Rot. Bonds13

About 1-(4-benzhydrylpiperidin-1-yl)-N-decylmethanimine

1-(4-benzhydrylpiperidin-1-yl)-N-decylmethanimine (PubChem CID 13097876) has the molecular formula C29H42N2 and a molecular weight of 418.67 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperidin-1-yl)-N-decylmethanimine.

Molecular Properties

Compound Name1-(4-benzhydrylpiperidin-1-yl)-N-decylmethanimine
PubChem CID13097876
Molecular FormulaC29H42N2
Molecular Weight418.67 g/mol
Exact Mass418.33
IUPAC Name1-(4-benzhydrylpiperidin-1-yl)-N-decylmethanimine
SMILESCCCCCCCCCC/N=C/N1CCC(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H42N2/c1-2-3-4-5-6-7-8-15-22-30-25-31-23-20-28(21-24-31)29(26-16-11-9-12-17-26)27-18-13-10-14-19-27/h9-14,16-19,25,28-29H,2-8,15,20-24H2,1H3/b30-25+
InChIKeyXGQIAOFTXDPNPU-QCWLDUFUSA-N
XLogP7.70
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.67
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzhydrylpiperidin-1-yl)-N-decylmethanimine?
The IUPAC name of 1-(4-benzhydrylpiperidin-1-yl)-N-decylmethanimine (CID 13097876) is 1-(4-benzhydrylpiperidin-1-yl)-N-decylmethanimine.
What is the SMILES notation for 1-(4-benzhydrylpiperidin-1-yl)-N-decylmethanimine?
The canonical SMILES for 1-(4-benzhydrylpiperidin-1-yl)-N-decylmethanimine is CCCCCCCCCC/N=C/N1CCC(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-(4-benzhydrylpiperidin-1-yl)-N-decylmethanimine?
The InChIKey is XGQIAOFTXDPNPU-QCWLDUFUSA-N. The full InChI is InChI=1S/C29H42N2/c1-2-3-4-5-6-7-8-15-22-30-25-31-23-20-28(21-24-31)29(26-16-11-9-12-17-26)27-18-13-10-14-19-27/h9-14,16-19,25,28-29H,2-8,15,20-24H2,1H3/b30-25+.
What are the key properties of 1-(4-benzhydrylpiperidin-1-yl)-N-decylmethanimine?
1-(4-benzhydrylpiperidin-1-yl)-N-decylmethanimine has a molecular weight of 418.67 g/mol, XLogP of 7.70, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzhydrylpiperidin-1-yl)-N-decylmethanimine is sourced from PubChem (CID 13097876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).