1-(4-amino-2-fluorophenyl)-N-methyl-N-[2-(4-propylpiperazin-1-yl)ethyl]piperidin-4-amine

C21H36FN5 — CID 166999975

IUPAC1-(4-amino-2-fluorophenyl)-N-methyl-N-[2-(4-propylpiperazin-1-yl)ethyl]piperidin-4-amine
SMILESCCCN1CCN(CCN(C)C2CCN(c3ccc(N)cc3F)CC2)CC1
InChIInChI=1S/C21H36FN5/c1-3-8-25-13-15-26(16-14-25)12-11-24(2)19-6-9-27(10-7-19)21-5-4-18(23)17-20(21)22/h4-5,17,19H,3,6-16,23H2,1-2H3
InChIKeyJKPUOKHVHFGXRN-UHFFFAOYSA-N
MW377.55 g/mol
LogP2.34
Rot. Bonds7

About 1-(4-amino-2-fluorophenyl)-N-methyl-N-[2-(4-propylpiperazin-1-yl)ethyl]piperidin-4-amine

1-(4-amino-2-fluorophenyl)-N-methyl-N-[2-(4-propylpiperazin-1-yl)ethyl]piperidin-4-amine (PubChem CID 166999975) has the molecular formula C21H36FN5 and a molecular weight of 377.55 g/mol. Its IUPAC name is 1-(4-amino-2-fluorophenyl)-N-methyl-N-[2-(4-propylpiperazin-1-yl)ethyl]piperidin-4-amine.

Molecular Properties

Compound Name1-(4-amino-2-fluorophenyl)-N-methyl-N-[2-(4-propylpiperazin-1-yl)ethyl]piperidin-4-amine
PubChem CID166999975
Molecular FormulaC21H36FN5
Molecular Weight377.55 g/mol
Exact Mass377.30
IUPAC Name1-(4-amino-2-fluorophenyl)-N-methyl-N-[2-(4-propylpiperazin-1-yl)ethyl]piperidin-4-amine
SMILESCCCN1CCN(CCN(C)C2CCN(c3ccc(N)cc3F)CC2)CC1
InChIInChI=1S/C21H36FN5/c1-3-8-25-13-15-26(16-14-25)12-11-24(2)19-6-9-27(10-7-19)21-5-4-18(23)17-20(21)22/h4-5,17,19H,3,6-16,23H2,1-2H3
InChIKeyJKPUOKHVHFGXRN-UHFFFAOYSA-N
XLogP2.34
TPSA38.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.55
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-2-fluorophenyl)-N-methyl-N-[2-(4-propylpiperazin-1-yl)ethyl]piperidin-4-amine?
The IUPAC name of 1-(4-amino-2-fluorophenyl)-N-methyl-N-[2-(4-propylpiperazin-1-yl)ethyl]piperidin-4-amine (CID 166999975) is 1-(4-amino-2-fluorophenyl)-N-methyl-N-[2-(4-propylpiperazin-1-yl)ethyl]piperidin-4-amine.
What is the SMILES notation for 1-(4-amino-2-fluorophenyl)-N-methyl-N-[2-(4-propylpiperazin-1-yl)ethyl]piperidin-4-amine?
The canonical SMILES for 1-(4-amino-2-fluorophenyl)-N-methyl-N-[2-(4-propylpiperazin-1-yl)ethyl]piperidin-4-amine is CCCN1CCN(CCN(C)C2CCN(c3ccc(N)cc3F)CC2)CC1.
What is the InChIKey of 1-(4-amino-2-fluorophenyl)-N-methyl-N-[2-(4-propylpiperazin-1-yl)ethyl]piperidin-4-amine?
The InChIKey is JKPUOKHVHFGXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36FN5/c1-3-8-25-13-15-26(16-14-25)12-11-24(2)19-6-9-27(10-7-19)21-5-4-18(23)17-20(21)22/h4-5,17,19H,3,6-16,23H2,1-2H3.
What are the key properties of 1-(4-amino-2-fluorophenyl)-N-methyl-N-[2-(4-propylpiperazin-1-yl)ethyl]piperidin-4-amine?
1-(4-amino-2-fluorophenyl)-N-methyl-N-[2-(4-propylpiperazin-1-yl)ethyl]piperidin-4-amine has a molecular weight of 377.55 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-2-fluorophenyl)-N-methyl-N-[2-(4-propylpiperazin-1-yl)ethyl]piperidin-4-amine is sourced from PubChem (CID 166999975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).