1-N-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-3,5-difluorobenzene-1,2-diamine

C20H31F2N3O — CID 58409126

IUPAC1-N-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-3,5-difluorobenzene-1,2-diamine
SMILESCCOC1CCC(C)(N2CCC(Nc3cc(F)cc(F)c3N)CC2)CC1
InChIInChI=1S/C20H31F2N3O/c1-3-26-16-4-8-20(2,9-5-16)25-10-6-15(7-11-25)24-18-13-14(21)12-17(22)19(18)23/h12-13,15-16,24H,3-11,23H2,1-2H3
InChIKeyNAHISNIRRGXUIX-UHFFFAOYSA-N
MW367.48 g/mol
LogP4.16
Rot. Bonds5

About 1-N-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-3,5-difluorobenzene-1,2-diamine

1-N-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-3,5-difluorobenzene-1,2-diamine (PubChem CID 58409126) has the molecular formula C20H31F2N3O and a molecular weight of 367.48 g/mol. Its IUPAC name is 1-N-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-3,5-difluorobenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-3,5-difluorobenzene-1,2-diamine
PubChem CID58409126
Molecular FormulaC20H31F2N3O
Molecular Weight367.48 g/mol
Exact Mass367.24
IUPAC Name1-N-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-3,5-difluorobenzene-1,2-diamine
SMILESCCOC1CCC(C)(N2CCC(Nc3cc(F)cc(F)c3N)CC2)CC1
InChIInChI=1S/C20H31F2N3O/c1-3-26-16-4-8-20(2,9-5-16)25-10-6-15(7-11-25)24-18-13-14(21)12-17(22)19(18)23/h12-13,15-16,24H,3-11,23H2,1-2H3
InChIKeyNAHISNIRRGXUIX-UHFFFAOYSA-N
XLogP4.16
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.48
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-N-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-3,5-difluorobenzene-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-N-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-3,5-difluorobenzene-1,2-diamine?
The IUPAC name of 1-N-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-3,5-difluorobenzene-1,2-diamine (CID 58409126) is 1-N-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-3,5-difluorobenzene-1,2-diamine.
What is the SMILES notation for 1-N-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-3,5-difluorobenzene-1,2-diamine?
The canonical SMILES for 1-N-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-3,5-difluorobenzene-1,2-diamine is CCOC1CCC(C)(N2CCC(Nc3cc(F)cc(F)c3N)CC2)CC1.
What is the InChIKey of 1-N-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-3,5-difluorobenzene-1,2-diamine?
The InChIKey is NAHISNIRRGXUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F2N3O/c1-3-26-16-4-8-20(2,9-5-16)25-10-6-15(7-11-25)24-18-13-14(21)12-17(22)19(18)23/h12-13,15-16,24H,3-11,23H2,1-2H3.
What are the key properties of 1-N-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-3,5-difluorobenzene-1,2-diamine?
1-N-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-3,5-difluorobenzene-1,2-diamine has a molecular weight of 367.48 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-3,5-difluorobenzene-1,2-diamine is sourced from PubChem (CID 58409126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).