N-[3-(1-benzylpiperidin-2-yl)propyl]-N-decan-2-ylaniline

C31H48N2 — CID 150875630

IUPACN-[3-(1-benzylpiperidin-2-yl)propyl]-N-decan-2-ylaniline
SMILESCCCCCCCCC(C)N(CCCC1CCCCN1Cc1ccccc1)c1ccccc1
InChIInChI=1S/C31H48N2/c1-3-4-5-6-7-10-18-28(2)33(31-22-13-9-14-23-31)26-17-24-30-21-15-16-25-32(30)27-29-19-11-8-12-20-29/h8-9,11-14,19-20,22-23,28,30H,3-7,10,15-18,21,24-27H2,1-2H3
InChIKeyKUYFDRQMEUZKKI-UHFFFAOYSA-N
MW448.74 g/mol
LogP8.47
Rot. Bonds15

About N-[3-(1-benzylpiperidin-2-yl)propyl]-N-decan-2-ylaniline

N-[3-(1-benzylpiperidin-2-yl)propyl]-N-decan-2-ylaniline (PubChem CID 150875630) has the molecular formula C31H48N2 and a molecular weight of 448.74 g/mol. Its IUPAC name is N-[3-(1-benzylpiperidin-2-yl)propyl]-N-decan-2-ylaniline.

Molecular Properties

Compound NameN-[3-(1-benzylpiperidin-2-yl)propyl]-N-decan-2-ylaniline
PubChem CID150875630
Molecular FormulaC31H48N2
Molecular Weight448.74 g/mol
Exact Mass448.38
IUPAC NameN-[3-(1-benzylpiperidin-2-yl)propyl]-N-decan-2-ylaniline
SMILESCCCCCCCCC(C)N(CCCC1CCCCN1Cc1ccccc1)c1ccccc1
InChIInChI=1S/C31H48N2/c1-3-4-5-6-7-10-18-28(2)33(31-22-13-9-14-23-31)26-17-24-30-21-15-16-25-32(30)27-29-19-11-8-12-20-29/h8-9,11-14,19-20,22-23,28,30H,3-7,10,15-18,21,24-27H2,1-2H3
InChIKeyKUYFDRQMEUZKKI-UHFFFAOYSA-N
XLogP8.47
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.74
LogP ≤ 58.47
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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Frequently Asked Questions

What is the IUPAC name of N-[3-(1-benzylpiperidin-2-yl)propyl]-N-decan-2-ylaniline?
The IUPAC name of N-[3-(1-benzylpiperidin-2-yl)propyl]-N-decan-2-ylaniline (CID 150875630) is N-[3-(1-benzylpiperidin-2-yl)propyl]-N-decan-2-ylaniline.
What is the SMILES notation for N-[3-(1-benzylpiperidin-2-yl)propyl]-N-decan-2-ylaniline?
The canonical SMILES for N-[3-(1-benzylpiperidin-2-yl)propyl]-N-decan-2-ylaniline is CCCCCCCCC(C)N(CCCC1CCCCN1Cc1ccccc1)c1ccccc1.
What is the InChIKey of N-[3-(1-benzylpiperidin-2-yl)propyl]-N-decan-2-ylaniline?
The InChIKey is KUYFDRQMEUZKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48N2/c1-3-4-5-6-7-10-18-28(2)33(31-22-13-9-14-23-31)26-17-24-30-21-15-16-25-32(30)27-29-19-11-8-12-20-29/h8-9,11-14,19-20,22-23,28,30H,3-7,10,15-18,21,24-27H2,1-2H3.
What are the key properties of N-[3-(1-benzylpiperidin-2-yl)propyl]-N-decan-2-ylaniline?
N-[3-(1-benzylpiperidin-2-yl)propyl]-N-decan-2-ylaniline has a molecular weight of 448.74 g/mol, XLogP of 8.47, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-benzylpiperidin-2-yl)propyl]-N-decan-2-ylaniline is sourced from PubChem (CID 150875630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).