(4-chlorophenyl) N-[4-[5-[ethyl(2-hydroxyethyl)amino]pent-1-ynyl]cyclohexyl]-N-methylcarbamate

C23H33ClN2O3 — CID 10159157

IUPAC(4-chlorophenyl) N-[4-[5-[ethyl(2-hydroxyethyl)amino]pent-1-ynyl]cyclohexyl]-N-methylcarbamate
SMILESCCN(CCO)CCCC#CC1CCC(N(C)C(=O)Oc2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H33ClN2O3/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,3-4,6,8-9,12-13,16-18H2,1-2H3
InChIKeyUBLUCOHGNHINJX-UHFFFAOYSA-N
MW420.98 g/mol
LogP4.43
Rot. Bonds8

About (4-chlorophenyl) N-[4-[5-[ethyl(2-hydroxyethyl)amino]pent-1-ynyl]cyclohexyl]-N-methylcarbamate

(4-chlorophenyl) N-[4-[5-[ethyl(2-hydroxyethyl)amino]pent-1-ynyl]cyclohexyl]-N-methylcarbamate (PubChem CID 10159157) has the molecular formula C23H33ClN2O3 and a molecular weight of 420.98 g/mol. Its IUPAC name is (4-chlorophenyl) N-[4-[5-[ethyl(2-hydroxyethyl)amino]pent-1-ynyl]cyclohexyl]-N-methylcarbamate.

Molecular Properties

Compound Name(4-chlorophenyl) N-[4-[5-[ethyl(2-hydroxyethyl)amino]pent-1-ynyl]cyclohexyl]-N-methylcarbamate
PubChem CID10159157
Molecular FormulaC23H33ClN2O3
Molecular Weight420.98 g/mol
Exact Mass420.22
IUPAC Name(4-chlorophenyl) N-[4-[5-[ethyl(2-hydroxyethyl)amino]pent-1-ynyl]cyclohexyl]-N-methylcarbamate
SMILESCCN(CCO)CCCC#CC1CCC(N(C)C(=O)Oc2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H33ClN2O3/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,3-4,6,8-9,12-13,16-18H2,1-2H3
InChIKeyUBLUCOHGNHINJX-UHFFFAOYSA-N
XLogP4.43
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.98
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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]pent-1-ynyl]cyclohexyl]-N-methylcarbamate?
The IUPAC name of (4-chlorophenyl) N-[4-[5-[ethyl(2-hydroxyethyl)amino]pent-1-ynyl]cyclohexyl]-N-methylcarbamate (CID 10159157) is (4-chlorophenyl) N-[4-[5-[ethyl(2-hydroxyethyl)amino]pent-1-ynyl]cyclohexyl]-N-methylcarbamate.
What is the SMILES notation for (4-chlorophenyl) N-[4-[5-[ethyl(2-hydroxyethyl)amino]pent-1-ynyl]cyclohexyl]-N-methylcarbamate?
The canonical SMILES for (4-chlorophenyl) N-[4-[5-[ethyl(2-hydroxyethyl)amino]pent-1-ynyl]cyclohexyl]-N-methylcarbamate is CCN(CCO)CCCC#CC1CCC(N(C)C(=O)Oc2ccc(Cl)cc2)CC1.
What is the InChIKey of (4-chlorophenyl) N-[4-[5-[ethyl(2-hydroxyethyl)amino]pent-1-ynyl]cyclohexyl]-N-methylcarbamate?
The InChIKey is UBLUCOHGNHINJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33ClN2O3/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,3-4,6,8-9,12-13,16-18H2,1-2H3.
What are the key properties of (4-chlorophenyl) N-[4-[5-[ethyl(2-hydroxyethyl)amino]pent-1-ynyl]cyclohexyl]-N-methylcarbamate?
(4-chlorophenyl) N-[4-[5-[ethyl(2-hydroxyethyl)amino]pent-1-ynyl]cyclohexyl]-N-methylcarbamate has a molecular weight of 420.98 g/mol, XLogP of 4.43, 8 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]pent-1-ynyl]cyclohexyl]-N-methylcarbamate is sourced from PubChem (CID 10159157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).