3-(2-methylpiperidin-1-yl)-N-[2-[4-[2-[3-(2-methylpiperidin-1-yl)propylamino]ethyl]phenyl]ethyl]propan-1-amine

C28H50N4 — CID 46873807

IUPAC3-(2-methylpiperidin-1-yl)-N-[2-[4-[2-[3-(2-methylpiperidin-1-yl)propylamino]ethyl]phenyl]ethyl]propan-1-amine
SMILESCC1CCCCN1CCCNCCc1ccc(CCNCCCN2CCCCC2C)cc1
InChIInChI=1S/C28H50N4/c1-25-9-3-5-21-31(25)23-7-17-29-19-15-27-11-13-28(14-12-27)16-20-30-18-8-24-32-22-6-4-10-26(32)2/h11-14,25-26,29-30H,3-10,15-24H2,1-2H3
InChIKeyIWKUBIIXXOUKOQ-UHFFFAOYSA-N
MW442.74 g/mol
LogP4.48
Rot. Bonds14

About 3-(2-methylpiperidin-1-yl)-N-[2-[4-[2-[3-(2-methylpiperidin-1-yl)propylamino]ethyl]phenyl]ethyl]propan-1-amine

3-(2-methylpiperidin-1-yl)-N-[2-[4-[2-[3-(2-methylpiperidin-1-yl)propylamino]ethyl]phenyl]ethyl]propan-1-amine (PubChem CID 46873807) has the molecular formula C28H50N4 and a molecular weight of 442.74 g/mol. Its IUPAC name is 3-(2-methylpiperidin-1-yl)-N-[2-[4-[2-[3-(2-methylpiperidin-1-yl)propylamino]ethyl]phenyl]ethyl]propan-1-amine.

Molecular Properties

Compound Name3-(2-methylpiperidin-1-yl)-N-[2-[4-[2-[3-(2-methylpiperidin-1-yl)propylamino]ethyl]phenyl]ethyl]propan-1-amine
PubChem CID46873807
Molecular FormulaC28H50N4
Molecular Weight442.74 g/mol
Exact Mass442.40
IUPAC Name3-(2-methylpiperidin-1-yl)-N-[2-[4-[2-[3-(2-methylpiperidin-1-yl)propylamino]ethyl]phenyl]ethyl]propan-1-amine
SMILESCC1CCCCN1CCCNCCc1ccc(CCNCCCN2CCCCC2C)cc1
InChIInChI=1S/C28H50N4/c1-25-9-3-5-21-31(25)23-7-17-29-19-15-27-11-13-28(14-12-27)16-20-30-18-8-24-32-22-6-4-10-26(32)2/h11-14,25-26,29-30H,3-10,15-24H2,1-2H3
InChIKeyIWKUBIIXXOUKOQ-UHFFFAOYSA-N
XLogP4.48
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.74
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-(2-methylpiperidin-1-yl)-N-[2-[4-[2-[3-(2-methylpiperidin-1-yl)propylamino]ethyl]phenyl]ethyl]propan-1-amine?
The IUPAC name of 3-(2-methylpiperidin-1-yl)-N-[2-[4-[2-[3-(2-methylpiperidin-1-yl)propylamino]ethyl]phenyl]ethyl]propan-1-amine (CID 46873807) is 3-(2-methylpiperidin-1-yl)-N-[2-[4-[2-[3-(2-methylpiperidin-1-yl)propylamino]ethyl]phenyl]ethyl]propan-1-amine.
What is the SMILES notation for 3-(2-methylpiperidin-1-yl)-N-[2-[4-[2-[3-(2-methylpiperidin-1-yl)propylamino]ethyl]phenyl]ethyl]propan-1-amine?
The canonical SMILES for 3-(2-methylpiperidin-1-yl)-N-[2-[4-[2-[3-(2-methylpiperidin-1-yl)propylamino]ethyl]phenyl]ethyl]propan-1-amine is CC1CCCCN1CCCNCCc1ccc(CCNCCCN2CCCCC2C)cc1.
What is the InChIKey of 3-(2-methylpiperidin-1-yl)-N-[2-[4-[2-[3-(2-methylpiperidin-1-yl)propylamino]ethyl]phenyl]ethyl]propan-1-amine?
The InChIKey is IWKUBIIXXOUKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50N4/c1-25-9-3-5-21-31(25)23-7-17-29-19-15-27-11-13-28(14-12-27)16-20-30-18-8-24-32-22-6-4-10-26(32)2/h11-14,25-26,29-30H,3-10,15-24H2,1-2H3.
What are the key properties of 3-(2-methylpiperidin-1-yl)-N-[2-[4-[2-[3-(2-methylpiperidin-1-yl)propylamino]ethyl]phenyl]ethyl]propan-1-amine?
3-(2-methylpiperidin-1-yl)-N-[2-[4-[2-[3-(2-methylpiperidin-1-yl)propylamino]ethyl]phenyl]ethyl]propan-1-amine has a molecular weight of 442.74 g/mol, XLogP of 4.48, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpiperidin-1-yl)-N-[2-[4-[2-[3-(2-methylpiperidin-1-yl)propylamino]ethyl]phenyl]ethyl]propan-1-amine is sourced from PubChem (CID 46873807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).