(3,4-difluorophenyl) N-[4-[5-[ethyl(2-hydroxyethyl)amino]pentyl]cyclohexyl]-N-methylcarbamate

C23H36F2N2O3 — CID 69195987

IUPAC(3,4-difluorophenyl) N-[4-[5-[ethyl(2-hydroxyethyl)amino]pentyl]cyclohexyl]-N-methylcarbamate
SMILESCCN(CCO)CCCCCC1CCC(N(C)C(=O)Oc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C23H36F2N2O3/c1-3-27(15-16-28)14-6-4-5-7-18-8-10-19(11-9-18)26(2)23(29)30-20-12-13-21(24)22(25)17-20/h12-13,17-19,28H,3-11,14-16H2,1-2H3
InChIKeyGNUQXUUSDGVWBN-UHFFFAOYSA-N
MW426.55 g/mol
LogP4.83
Rot. Bonds11

About (3,4-difluorophenyl) N-[4-[5-[ethyl(2-hydroxyethyl)amino]pentyl]cyclohexyl]-N-methylcarbamate

(3,4-difluorophenyl) N-[4-[5-[ethyl(2-hydroxyethyl)amino]pentyl]cyclohexyl]-N-methylcarbamate (PubChem CID 69195987) has the molecular formula C23H36F2N2O3 and a molecular weight of 426.55 g/mol. Its IUPAC name is (3,4-difluorophenyl) N-[4-[5-[ethyl(2-hydroxyethyl)amino]pentyl]cyclohexyl]-N-methylcarbamate.

Molecular Properties

Compound Name(3,4-difluorophenyl) N-[4-[5-[ethyl(2-hydroxyethyl)amino]pentyl]cyclohexyl]-N-methylcarbamate
PubChem CID69195987
Molecular FormulaC23H36F2N2O3
Molecular Weight426.55 g/mol
Exact Mass426.27
IUPAC Name(3,4-difluorophenyl) N-[4-[5-[ethyl(2-hydroxyethyl)amino]pentyl]cyclohexyl]-N-methylcarbamate
SMILESCCN(CCO)CCCCCC1CCC(N(C)C(=O)Oc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C23H36F2N2O3/c1-3-27(15-16-28)14-6-4-5-7-18-8-10-19(11-9-18)26(2)23(29)30-20-12-13-21(24)22(25)17-20/h12-13,17-19,28H,3-11,14-16H2,1-2H3
InChIKeyGNUQXUUSDGVWBN-UHFFFAOYSA-N
XLogP4.83
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl) N-[4-[5-[ethyl(2-hydroxyethyl)amino]pentyl]cyclohexyl]-N-methylcarbamate?
The IUPAC name of (3,4-difluorophenyl) N-[4-[5-[ethyl(2-hydroxyethyl)amino]pentyl]cyclohexyl]-N-methylcarbamate (CID 69195987) is (3,4-difluorophenyl) N-[4-[5-[ethyl(2-hydroxyethyl)amino]pentyl]cyclohexyl]-N-methylcarbamate.
What is the SMILES notation for (3,4-difluorophenyl) N-[4-[5-[ethyl(2-hydroxyethyl)amino]pentyl]cyclohexyl]-N-methylcarbamate?
The canonical SMILES for (3,4-difluorophenyl) N-[4-[5-[ethyl(2-hydroxyethyl)amino]pentyl]cyclohexyl]-N-methylcarbamate is CCN(CCO)CCCCCC1CCC(N(C)C(=O)Oc2ccc(F)c(F)c2)CC1.
What is the InChIKey of (3,4-difluorophenyl) N-[4-[5-[ethyl(2-hydroxyethyl)amino]pentyl]cyclohexyl]-N-methylcarbamate?
The InChIKey is GNUQXUUSDGVWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36F2N2O3/c1-3-27(15-16-28)14-6-4-5-7-18-8-10-19(11-9-18)26(2)23(29)30-20-12-13-21(24)22(25)17-20/h12-13,17-19,28H,3-11,14-16H2,1-2H3.
What are the key properties of (3,4-difluorophenyl) N-[4-[5-[ethyl(2-hydroxyethyl)amino]pentyl]cyclohexyl]-N-methylcarbamate?
(3,4-difluorophenyl) N-[4-[5-[ethyl(2-hydroxyethyl)amino]pentyl]cyclohexyl]-N-methylcarbamate has a molecular weight of 426.55 g/mol, XLogP of 4.83, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl) N-[4-[5-[ethyl(2-hydroxyethyl)amino]pentyl]cyclohexyl]-N-methylcarbamate is sourced from PubChem (CID 69195987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).