4-N'-(3-fluorophenyl)-1-[(3-propan-2-yloxyphenyl)methyl]piperidine-4,4-diamine

C21H28FN3O — CID 70327411

IUPAC4-N'-(3-fluorophenyl)-1-[(3-propan-2-yloxyphenyl)methyl]piperidine-4,4-diamine
SMILESCC(C)Oc1cccc(CN2CCC(N)(Nc3cccc(F)c3)CC2)c1
InChIInChI=1S/C21H28FN3O/c1-16(2)26-20-8-3-5-17(13-20)15-25-11-9-21(23,10-12-25)24-19-7-4-6-18(22)14-19/h3-8,13-14,16,24H,9-12,15,23H2,1-2H3
InChIKeyUFGXHZLKFGOAIC-UHFFFAOYSA-N
MW357.47 g/mol
LogP3.98
Rot. Bonds6

About 4-N'-(3-fluorophenyl)-1-[(3-propan-2-yloxyphenyl)methyl]piperidine-4,4-diamine

4-N'-(3-fluorophenyl)-1-[(3-propan-2-yloxyphenyl)methyl]piperidine-4,4-diamine (PubChem CID 70327411) has the molecular formula C21H28FN3O and a molecular weight of 357.47 g/mol. Its IUPAC name is 4-N'-(3-fluorophenyl)-1-[(3-propan-2-yloxyphenyl)methyl]piperidine-4,4-diamine.

Molecular Properties

Compound Name4-N'-(3-fluorophenyl)-1-[(3-propan-2-yloxyphenyl)methyl]piperidine-4,4-diamine
PubChem CID70327411
Molecular FormulaC21H28FN3O
Molecular Weight357.47 g/mol
Exact Mass357.22
IUPAC Name4-N'-(3-fluorophenyl)-1-[(3-propan-2-yloxyphenyl)methyl]piperidine-4,4-diamine
SMILESCC(C)Oc1cccc(CN2CCC(N)(Nc3cccc(F)c3)CC2)c1
InChIInChI=1S/C21H28FN3O/c1-16(2)26-20-8-3-5-17(13-20)15-25-11-9-21(23,10-12-25)24-19-7-4-6-18(22)14-19/h3-8,13-14,16,24H,9-12,15,23H2,1-2H3
InChIKeyUFGXHZLKFGOAIC-UHFFFAOYSA-N
XLogP3.98
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.47
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-N'-(3-fluorophenyl)-1-[(3-propan-2-yloxyphenyl)methyl]piperidine-4,4-diamine?
The IUPAC name of 4-N'-(3-fluorophenyl)-1-[(3-propan-2-yloxyphenyl)methyl]piperidine-4,4-diamine (CID 70327411) is 4-N'-(3-fluorophenyl)-1-[(3-propan-2-yloxyphenyl)methyl]piperidine-4,4-diamine.
What is the SMILES notation for 4-N'-(3-fluorophenyl)-1-[(3-propan-2-yloxyphenyl)methyl]piperidine-4,4-diamine?
The canonical SMILES for 4-N'-(3-fluorophenyl)-1-[(3-propan-2-yloxyphenyl)methyl]piperidine-4,4-diamine is CC(C)Oc1cccc(CN2CCC(N)(Nc3cccc(F)c3)CC2)c1.
What is the InChIKey of 4-N'-(3-fluorophenyl)-1-[(3-propan-2-yloxyphenyl)methyl]piperidine-4,4-diamine?
The InChIKey is UFGXHZLKFGOAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O/c1-16(2)26-20-8-3-5-17(13-20)15-25-11-9-21(23,10-12-25)24-19-7-4-6-18(22)14-19/h3-8,13-14,16,24H,9-12,15,23H2,1-2H3.
What are the key properties of 4-N'-(3-fluorophenyl)-1-[(3-propan-2-yloxyphenyl)methyl]piperidine-4,4-diamine?
4-N'-(3-fluorophenyl)-1-[(3-propan-2-yloxyphenyl)methyl]piperidine-4,4-diamine has a molecular weight of 357.47 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N'-(3-fluorophenyl)-1-[(3-propan-2-yloxyphenyl)methyl]piperidine-4,4-diamine is sourced from PubChem (CID 70327411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).