3-fluoro-5-methyl-1-N-[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]benzene-1,2-diamine

C22H36FN3O — CID 58409115

IUPAC3-fluoro-5-methyl-1-N-[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]benzene-1,2-diamine
SMILESCCCOC1CCC(C)(N2CCC(Nc3cc(C)cc(F)c3N)CC2)CC1
InChIInChI=1S/C22H36FN3O/c1-4-13-27-18-5-9-22(3,10-6-18)26-11-7-17(8-12-26)25-20-15-16(2)14-19(23)21(20)24/h14-15,17-18,25H,4-13,24H2,1-3H3
InChIKeyFMVLJIGADYPYAS-UHFFFAOYSA-N
MW377.55 g/mol
LogP4.72
Rot. Bonds6

About 3-fluoro-5-methyl-1-N-[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]benzene-1,2-diamine

3-fluoro-5-methyl-1-N-[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]benzene-1,2-diamine (PubChem CID 58409115) has the molecular formula C22H36FN3O and a molecular weight of 377.55 g/mol. Its IUPAC name is 3-fluoro-5-methyl-1-N-[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]benzene-1,2-diamine.

Molecular Properties

Compound Name3-fluoro-5-methyl-1-N-[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]benzene-1,2-diamine
PubChem CID58409115
Molecular FormulaC22H36FN3O
Molecular Weight377.55 g/mol
Exact Mass377.28
IUPAC Name3-fluoro-5-methyl-1-N-[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]benzene-1,2-diamine
SMILESCCCOC1CCC(C)(N2CCC(Nc3cc(C)cc(F)c3N)CC2)CC1
InChIInChI=1S/C22H36FN3O/c1-4-13-27-18-5-9-22(3,10-6-18)26-11-7-17(8-12-26)25-20-15-16(2)14-19(23)21(20)24/h14-15,17-18,25H,4-13,24H2,1-3H3
InChIKeyFMVLJIGADYPYAS-UHFFFAOYSA-N
XLogP4.72
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.55
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-methyl-1-N-[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]benzene-1,2-diamine?
The IUPAC name of 3-fluoro-5-methyl-1-N-[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]benzene-1,2-diamine (CID 58409115) is 3-fluoro-5-methyl-1-N-[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]benzene-1,2-diamine.
What is the SMILES notation for 3-fluoro-5-methyl-1-N-[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]benzene-1,2-diamine?
The canonical SMILES for 3-fluoro-5-methyl-1-N-[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]benzene-1,2-diamine is CCCOC1CCC(C)(N2CCC(Nc3cc(C)cc(F)c3N)CC2)CC1.
What is the InChIKey of 3-fluoro-5-methyl-1-N-[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]benzene-1,2-diamine?
The InChIKey is FMVLJIGADYPYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36FN3O/c1-4-13-27-18-5-9-22(3,10-6-18)26-11-7-17(8-12-26)25-20-15-16(2)14-19(23)21(20)24/h14-15,17-18,25H,4-13,24H2,1-3H3.
What are the key properties of 3-fluoro-5-methyl-1-N-[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]benzene-1,2-diamine?
3-fluoro-5-methyl-1-N-[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]benzene-1,2-diamine has a molecular weight of 377.55 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-methyl-1-N-[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]benzene-1,2-diamine is sourced from PubChem (CID 58409115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).