2-(diethylamino)ethyl 1-cyclohexylcyclohexane-1-carboxylate;phenoxybenzene;hydrochloride

C31H46ClNO3 — CID 69460572

IUPAC2-(diethylamino)ethyl 1-cyclohexylcyclohexane-1-carboxylate;phenoxybenzene;hydrochloride
SMILESCCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1.Cl.c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C19H35NO2.C12H10O.ClH/c1-3-20(4-2)15-16-22-18(21)19(13-9-6-10-14-19)17-11-7-5-8-12-17;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;/h17H,3-16H2,1-2H3;1-10H;1H
InChIKeyKHUMOXRGHDRZED-UHFFFAOYSA-N
MW516.17 g/mol
LogP8.30
Rot. Bonds9

About 2-(diethylamino)ethyl 1-cyclohexylcyclohexane-1-carboxylate;phenoxybenzene;hydrochloride

2-(diethylamino)ethyl 1-cyclohexylcyclohexane-1-carboxylate;phenoxybenzene;hydrochloride (PubChem CID 69460572) has the molecular formula C31H46ClNO3 and a molecular weight of 516.17 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 1-cyclohexylcyclohexane-1-carboxylate;phenoxybenzene;hydrochloride.

Molecular Properties

Compound Name2-(diethylamino)ethyl 1-cyclohexylcyclohexane-1-carboxylate;phenoxybenzene;hydrochloride
PubChem CID69460572
Molecular FormulaC31H46ClNO3
Molecular Weight516.17 g/mol
Exact Mass515.32
IUPAC Name2-(diethylamino)ethyl 1-cyclohexylcyclohexane-1-carboxylate;phenoxybenzene;hydrochloride
SMILESCCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1.Cl.c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C19H35NO2.C12H10O.ClH/c1-3-20(4-2)15-16-22-18(21)19(13-9-6-10-14-19)17-11-7-5-8-12-17;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;/h17H,3-16H2,1-2H3;1-10H;1H
InChIKeyKHUMOXRGHDRZED-UHFFFAOYSA-N
XLogP8.30
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.17
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 1-cyclohexylcyclohexane-1-carboxylate;phenoxybenzene;hydrochloride?
The IUPAC name of 2-(diethylamino)ethyl 1-cyclohexylcyclohexane-1-carboxylate;phenoxybenzene;hydrochloride (CID 69460572) is 2-(diethylamino)ethyl 1-cyclohexylcyclohexane-1-carboxylate;phenoxybenzene;hydrochloride.
What is the SMILES notation for 2-(diethylamino)ethyl 1-cyclohexylcyclohexane-1-carboxylate;phenoxybenzene;hydrochloride?
The canonical SMILES for 2-(diethylamino)ethyl 1-cyclohexylcyclohexane-1-carboxylate;phenoxybenzene;hydrochloride is CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1.Cl.c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2-(diethylamino)ethyl 1-cyclohexylcyclohexane-1-carboxylate;phenoxybenzene;hydrochloride?
The InChIKey is KHUMOXRGHDRZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35NO2.C12H10O.ClH/c1-3-20(4-2)15-16-22-18(21)19(13-9-6-10-14-19)17-11-7-5-8-12-17;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;/h17H,3-16H2,1-2H3;1-10H;1H.
What are the key properties of 2-(diethylamino)ethyl 1-cyclohexylcyclohexane-1-carboxylate;phenoxybenzene;hydrochloride?
2-(diethylamino)ethyl 1-cyclohexylcyclohexane-1-carboxylate;phenoxybenzene;hydrochloride has a molecular weight of 516.17 g/mol, XLogP of 8.30, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 1-cyclohexylcyclohexane-1-carboxylate;phenoxybenzene;hydrochloride is sourced from PubChem (CID 69460572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).