1-N'-(1-benzylpiperidin-4-yl)-2-(3-fluorophenyl)ethane-1,1-diamine

C20H26FN3 — CID 68892670

IUPAC1-N'-(1-benzylpiperidin-4-yl)-2-(3-fluorophenyl)ethane-1,1-diamine
SMILESNC(Cc1cccc(F)c1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H26FN3/c21-18-8-4-7-17(13-18)14-20(22)23-19-9-11-24(12-10-19)15-16-5-2-1-3-6-16/h1-8,13,19-20,23H,9-12,14-15,22H2
InChIKeyFYQORRZEUNQHDK-UHFFFAOYSA-N
MW327.45 g/mol
LogP2.91
Rot. Bonds6

About 1-N'-(1-benzylpiperidin-4-yl)-2-(3-fluorophenyl)ethane-1,1-diamine

1-N'-(1-benzylpiperidin-4-yl)-2-(3-fluorophenyl)ethane-1,1-diamine (PubChem CID 68892670) has the molecular formula C20H26FN3 and a molecular weight of 327.45 g/mol. Its IUPAC name is 1-N'-(1-benzylpiperidin-4-yl)-2-(3-fluorophenyl)ethane-1,1-diamine.

Molecular Properties

Compound Name1-N'-(1-benzylpiperidin-4-yl)-2-(3-fluorophenyl)ethane-1,1-diamine
PubChem CID68892670
Molecular FormulaC20H26FN3
Molecular Weight327.45 g/mol
Exact Mass327.21
IUPAC Name1-N'-(1-benzylpiperidin-4-yl)-2-(3-fluorophenyl)ethane-1,1-diamine
SMILESNC(Cc1cccc(F)c1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H26FN3/c21-18-8-4-7-17(13-18)14-20(22)23-19-9-11-24(12-10-19)15-16-5-2-1-3-6-16/h1-8,13,19-20,23H,9-12,14-15,22H2
InChIKeyFYQORRZEUNQHDK-UHFFFAOYSA-N
XLogP2.91
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N'-(1-benzylpiperidin-4-yl)-2-(3-fluorophenyl)ethane-1,1-diamine?
The IUPAC name of 1-N'-(1-benzylpiperidin-4-yl)-2-(3-fluorophenyl)ethane-1,1-diamine (CID 68892670) is 1-N'-(1-benzylpiperidin-4-yl)-2-(3-fluorophenyl)ethane-1,1-diamine.
What is the SMILES notation for 1-N'-(1-benzylpiperidin-4-yl)-2-(3-fluorophenyl)ethane-1,1-diamine?
The canonical SMILES for 1-N'-(1-benzylpiperidin-4-yl)-2-(3-fluorophenyl)ethane-1,1-diamine is NC(Cc1cccc(F)c1)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-N'-(1-benzylpiperidin-4-yl)-2-(3-fluorophenyl)ethane-1,1-diamine?
The InChIKey is FYQORRZEUNQHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3/c21-18-8-4-7-17(13-18)14-20(22)23-19-9-11-24(12-10-19)15-16-5-2-1-3-6-16/h1-8,13,19-20,23H,9-12,14-15,22H2.
What are the key properties of 1-N'-(1-benzylpiperidin-4-yl)-2-(3-fluorophenyl)ethane-1,1-diamine?
1-N'-(1-benzylpiperidin-4-yl)-2-(3-fluorophenyl)ethane-1,1-diamine has a molecular weight of 327.45 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-(1-benzylpiperidin-4-yl)-2-(3-fluorophenyl)ethane-1,1-diamine is sourced from PubChem (CID 68892670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).