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

C21H34FN3O — CID 58409112

IUPAC1-N-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-3-fluoro-5-methylbenzene-1,2-diamine
SMILESCCOC1CCC(C)(N2CCC(Nc3cc(C)cc(F)c3N)CC2)CC1
InChIInChI=1S/C21H34FN3O/c1-4-26-17-5-9-21(3,10-6-17)25-11-7-16(8-12-25)24-19-14-15(2)13-18(22)20(19)23/h13-14,16-17,24H,4-12,23H2,1-3H3
InChIKeyQQZVWQGHVASNSF-UHFFFAOYSA-N
MW363.52 g/mol
LogP4.33
Rot. Bonds5

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

1-N-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-3-fluoro-5-methylbenzene-1,2-diamine (PubChem CID 58409112) has the molecular formula C21H34FN3O and a molecular weight of 363.52 g/mol. Its IUPAC name is 1-N-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-3-fluoro-5-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-3-fluoro-5-methylbenzene-1,2-diamine
PubChem CID58409112
Molecular FormulaC21H34FN3O
Molecular Weight363.52 g/mol
Exact Mass363.27
IUPAC Name1-N-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-3-fluoro-5-methylbenzene-1,2-diamine
SMILESCCOC1CCC(C)(N2CCC(Nc3cc(C)cc(F)c3N)CC2)CC1
InChIInChI=1S/C21H34FN3O/c1-4-26-17-5-9-21(3,10-6-17)25-11-7-16(8-12-25)24-19-14-15(2)13-18(22)20(19)23/h13-14,16-17,24H,4-12,23H2,1-3H3
InChIKeyQQZVWQGHVASNSF-UHFFFAOYSA-N
XLogP4.33
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.52
LogP ≤ 54.33
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 1-N-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-3-fluoro-5-methylbenzene-1,2-diamine?
The IUPAC name of 1-N-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-3-fluoro-5-methylbenzene-1,2-diamine (CID 58409112) is 1-N-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-3-fluoro-5-methylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-3-fluoro-5-methylbenzene-1,2-diamine?
The canonical SMILES for 1-N-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-3-fluoro-5-methylbenzene-1,2-diamine is CCOC1CCC(C)(N2CCC(Nc3cc(C)cc(F)c3N)CC2)CC1.
What is the InChIKey of 1-N-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-3-fluoro-5-methylbenzene-1,2-diamine?
The InChIKey is QQZVWQGHVASNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34FN3O/c1-4-26-17-5-9-21(3,10-6-17)25-11-7-16(8-12-25)24-19-14-15(2)13-18(22)20(19)23/h13-14,16-17,24H,4-12,23H2,1-3H3.
What are the key properties of 1-N-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-3-fluoro-5-methylbenzene-1,2-diamine?
1-N-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-3-fluoro-5-methylbenzene-1,2-diamine has a molecular weight of 363.52 g/mol, XLogP of 4.33, 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-fluoro-5-methylbenzene-1,2-diamine is sourced from PubChem (CID 58409112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).