(4-chlorophenyl) N-[4-[5-[ethyl(2-hydroxyethyl)amino]pentyl]cyclohexyl]-N-methylcarbamate;hydrochloride

C23H38Cl2N2O3 — CID 44571036

IUPAC(4-chlorophenyl) N-[4-[5-[ethyl(2-hydroxyethyl)amino]pentyl]cyclohexyl]-N-methylcarbamate;hydrochloride
SMILESCCN(CCO)CCCCCC1CCC(N(C)C(=O)Oc2ccc(Cl)cc2)CC1.Cl
InChIInChI=1S/C23H37ClN2O3.ClH/c1-3-26(17-18-27)16-6-4-5-7-19-8-12-21(13-9-19)25(2)23(28)29-22-14-10-20(24)11-15-22;/h10-11,14-15,19,21,27H,3-9,12-13,16-18H2,1-2H3;1H
InChIKeyYYBJFXVPOLZSBP-UHFFFAOYSA-N
MW461.47 g/mol
LogP5.63
Rot. Bonds11

About (4-chlorophenyl) N-[4-[5-[ethyl(2-hydroxyethyl)amino]pentyl]cyclohexyl]-N-methylcarbamate;hydrochloride

(4-chlorophenyl) N-[4-[5-[ethyl(2-hydroxyethyl)amino]pentyl]cyclohexyl]-N-methylcarbamate;hydrochloride (PubChem CID 44571036) has the molecular formula C23H38Cl2N2O3 and a molecular weight of 461.47 g/mol. Its IUPAC name is (4-chlorophenyl) N-[4-[5-[ethyl(2-hydroxyethyl)amino]pentyl]cyclohexyl]-N-methylcarbamate;hydrochloride.

Molecular Properties

Compound Name(4-chlorophenyl) N-[4-[5-[ethyl(2-hydroxyethyl)amino]pentyl]cyclohexyl]-N-methylcarbamate;hydrochloride
PubChem CID44571036
Molecular FormulaC23H38Cl2N2O3
Molecular Weight461.47 g/mol
Exact Mass460.23
IUPAC Name(4-chlorophenyl) N-[4-[5-[ethyl(2-hydroxyethyl)amino]pentyl]cyclohexyl]-N-methylcarbamate;hydrochloride
SMILESCCN(CCO)CCCCCC1CCC(N(C)C(=O)Oc2ccc(Cl)cc2)CC1.Cl
InChIInChI=1S/C23H37ClN2O3.ClH/c1-3-26(17-18-27)16-6-4-5-7-19-8-12-21(13-9-19)25(2)23(28)29-22-14-10-20(24)11-15-22;/h10-11,14-15,19,21,27H,3-9,12-13,16-18H2,1-2H3;1H
InChIKeyYYBJFXVPOLZSBP-UHFFFAOYSA-N
XLogP5.63
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.47
LogP ≤ 55.63
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 (4-chlorophenyl) N-[4-[5-[ethyl(2-hydroxyethyl)amino]pentyl]cyclohexyl]-N-methylcarbamate;hydrochloride?
The IUPAC name of (4-chlorophenyl) N-[4-[5-[ethyl(2-hydroxyethyl)amino]pentyl]cyclohexyl]-N-methylcarbamate;hydrochloride (CID 44571036) is (4-chlorophenyl) N-[4-[5-[ethyl(2-hydroxyethyl)amino]pentyl]cyclohexyl]-N-methylcarbamate;hydrochloride.
What is the SMILES notation for (4-chlorophenyl) N-[4-[5-[ethyl(2-hydroxyethyl)amino]pentyl]cyclohexyl]-N-methylcarbamate;hydrochloride?
The canonical SMILES for (4-chlorophenyl) N-[4-[5-[ethyl(2-hydroxyethyl)amino]pentyl]cyclohexyl]-N-methylcarbamate;hydrochloride is CCN(CCO)CCCCCC1CCC(N(C)C(=O)Oc2ccc(Cl)cc2)CC1.Cl.
What is the InChIKey of (4-chlorophenyl) N-[4-[5-[ethyl(2-hydroxyethyl)amino]pentyl]cyclohexyl]-N-methylcarbamate;hydrochloride?
The InChIKey is YYBJFXVPOLZSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37ClN2O3.ClH/c1-3-26(17-18-27)16-6-4-5-7-19-8-12-21(13-9-19)25(2)23(28)29-22-14-10-20(24)11-15-22;/h10-11,14-15,19,21,27H,3-9,12-13,16-18H2,1-2H3;1H.
What are the key properties of (4-chlorophenyl) N-[4-[5-[ethyl(2-hydroxyethyl)amino]pentyl]cyclohexyl]-N-methylcarbamate;hydrochloride?
(4-chlorophenyl) N-[4-[5-[ethyl(2-hydroxyethyl)amino]pentyl]cyclohexyl]-N-methylcarbamate;hydrochloride has a molecular weight of 461.47 g/mol, XLogP of 5.63, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) N-[4-[5-[ethyl(2-hydroxyethyl)amino]pentyl]cyclohexyl]-N-methylcarbamate;hydrochloride is sourced from PubChem (CID 44571036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).