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

C23H37ClN2O3 — CID 44571037

IUPAC(4-chlorophenyl) N-[4-[5-[ethyl(2-hydroxyethyl)amino]pentyl]cyclohexyl]-N-methylcarbamate
SMILESCCN(CCO)CCCCCC1CCC(N(C)C(=O)Oc2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H37ClN2O3/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
InChIKeyBROPGQGJBYFUDA-UHFFFAOYSA-N
MW425.01 g/mol
LogP5.20
Rot. Bonds11

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

(4-chlorophenyl) N-[4-[5-[ethyl(2-hydroxyethyl)amino]pentyl]cyclohexyl]-N-methylcarbamate (PubChem CID 44571037) has the molecular formula C23H37ClN2O3 and a molecular weight of 425.01 g/mol. Its IUPAC name is (4-chlorophenyl) N-[4-[5-[ethyl(2-hydroxyethyl)amino]pentyl]cyclohexyl]-N-methylcarbamate.

Molecular Properties

Compound Name(4-chlorophenyl) N-[4-[5-[ethyl(2-hydroxyethyl)amino]pentyl]cyclohexyl]-N-methylcarbamate
PubChem CID44571037
Molecular FormulaC23H37ClN2O3
Molecular Weight425.01 g/mol
Exact Mass424.25
IUPAC Name(4-chlorophenyl) N-[4-[5-[ethyl(2-hydroxyethyl)amino]pentyl]cyclohexyl]-N-methylcarbamate
SMILESCCN(CCO)CCCCCC1CCC(N(C)C(=O)Oc2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H37ClN2O3/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
InChIKeyBROPGQGJBYFUDA-UHFFFAOYSA-N
XLogP5.20
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.01
LogP ≤ 55.20
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?
The IUPAC name of (4-chlorophenyl) N-[4-[5-[ethyl(2-hydroxyethyl)amino]pentyl]cyclohexyl]-N-methylcarbamate (CID 44571037) is (4-chlorophenyl) N-[4-[5-[ethyl(2-hydroxyethyl)amino]pentyl]cyclohexyl]-N-methylcarbamate.
What is the SMILES notation for (4-chlorophenyl) N-[4-[5-[ethyl(2-hydroxyethyl)amino]pentyl]cyclohexyl]-N-methylcarbamate?
The canonical SMILES for (4-chlorophenyl) N-[4-[5-[ethyl(2-hydroxyethyl)amino]pentyl]cyclohexyl]-N-methylcarbamate is CCN(CCO)CCCCCC1CCC(N(C)C(=O)Oc2ccc(Cl)cc2)CC1.
What is the InChIKey of (4-chlorophenyl) N-[4-[5-[ethyl(2-hydroxyethyl)amino]pentyl]cyclohexyl]-N-methylcarbamate?
The InChIKey is BROPGQGJBYFUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37ClN2O3/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.
What are the key properties of (4-chlorophenyl) N-[4-[5-[ethyl(2-hydroxyethyl)amino]pentyl]cyclohexyl]-N-methylcarbamate?
(4-chlorophenyl) N-[4-[5-[ethyl(2-hydroxyethyl)amino]pentyl]cyclohexyl]-N-methylcarbamate has a molecular weight of 425.01 g/mol, XLogP of 5.20, 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 is sourced from PubChem (CID 44571037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).