4-fluoro-N,3-dimethyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzamide

C25H39FN2O2 — CID 22568104

IUPAC4-fluoro-N,3-dimethyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzamide
SMILESC=CCN(C)CCCCCCOC1CCC(N(C)C(=O)c2ccc(F)c(C)c2)CC1
InChIInChI=1S/C25H39FN2O2/c1-5-16-27(3)17-8-6-7-9-18-30-23-13-11-22(12-14-23)28(4)25(29)21-10-15-24(26)20(2)19-21/h5,10,15,19,22-23H,1,6-9,11-14,16-18H2,2-4H3
InChIKeyGXUGNQBGHPLRCG-UHFFFAOYSA-N
MW418.60 g/mol
LogP5.21
Rot. Bonds12

About 4-fluoro-N,3-dimethyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzamide

4-fluoro-N,3-dimethyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzamide (PubChem CID 22568104) has the molecular formula C25H39FN2O2 and a molecular weight of 418.60 g/mol. Its IUPAC name is 4-fluoro-N,3-dimethyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N,3-dimethyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzamide
PubChem CID22568104
Molecular FormulaC25H39FN2O2
Molecular Weight418.60 g/mol
Exact Mass418.30
IUPAC Name4-fluoro-N,3-dimethyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzamide
SMILESC=CCN(C)CCCCCCOC1CCC(N(C)C(=O)c2ccc(F)c(C)c2)CC1
InChIInChI=1S/C25H39FN2O2/c1-5-16-27(3)17-8-6-7-9-18-30-23-13-11-22(12-14-23)28(4)25(29)21-10-15-24(26)20(2)19-21/h5,10,15,19,22-23H,1,6-9,11-14,16-18H2,2-4H3
InChIKeyGXUGNQBGHPLRCG-UHFFFAOYSA-N
XLogP5.21
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.60
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N,3-dimethyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzamide?
The IUPAC name of 4-fluoro-N,3-dimethyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzamide (CID 22568104) is 4-fluoro-N,3-dimethyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzamide.
What is the SMILES notation for 4-fluoro-N,3-dimethyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzamide?
The canonical SMILES for 4-fluoro-N,3-dimethyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzamide is C=CCN(C)CCCCCCOC1CCC(N(C)C(=O)c2ccc(F)c(C)c2)CC1.
What is the InChIKey of 4-fluoro-N,3-dimethyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzamide?
The InChIKey is GXUGNQBGHPLRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39FN2O2/c1-5-16-27(3)17-8-6-7-9-18-30-23-13-11-22(12-14-23)28(4)25(29)21-10-15-24(26)20(2)19-21/h5,10,15,19,22-23H,1,6-9,11-14,16-18H2,2-4H3.
What are the key properties of 4-fluoro-N,3-dimethyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzamide?
4-fluoro-N,3-dimethyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzamide has a molecular weight of 418.60 g/mol, XLogP of 5.21, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N,3-dimethyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzamide is sourced from PubChem (CID 22568104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).