methyl 1-[[2-(4-chlorophenyl)-2-methoxyacetyl]amino]-3-methylcyclohexane-1-carboxylate

C18H24ClNO4 — CID 22327544

IUPACmethyl 1-[[2-(4-chlorophenyl)-2-methoxyacetyl]amino]-3-methylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)C(OC)c2ccc(Cl)cc2)CCCC(C)C1
InChIInChI=1S/C18H24ClNO4/c1-12-5-4-10-18(11-12,17(22)24-3)20-16(21)15(23-2)13-6-8-14(19)9-7-13/h6-9,12,15H,4-5,10-11H2,1-3H3,(H,20,21)
InChIKeyQYEUDIJMBZUCDD-UHFFFAOYSA-N
MW353.85 g/mol
LogP3.27
Rot. Bonds5

About methyl 1-[[2-(4-chlorophenyl)-2-methoxyacetyl]amino]-3-methylcyclohexane-1-carboxylate

methyl 1-[[2-(4-chlorophenyl)-2-methoxyacetyl]amino]-3-methylcyclohexane-1-carboxylate (PubChem CID 22327544) has the molecular formula C18H24ClNO4 and a molecular weight of 353.85 g/mol. Its IUPAC name is methyl 1-[[2-(4-chlorophenyl)-2-methoxyacetyl]amino]-3-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[2-(4-chlorophenyl)-2-methoxyacetyl]amino]-3-methylcyclohexane-1-carboxylate
PubChem CID22327544
Molecular FormulaC18H24ClNO4
Molecular Weight353.85 g/mol
Exact Mass353.14
IUPAC Namemethyl 1-[[2-(4-chlorophenyl)-2-methoxyacetyl]amino]-3-methylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)C(OC)c2ccc(Cl)cc2)CCCC(C)C1
InChIInChI=1S/C18H24ClNO4/c1-12-5-4-10-18(11-12,17(22)24-3)20-16(21)15(23-2)13-6-8-14(19)9-7-13/h6-9,12,15H,4-5,10-11H2,1-3H3,(H,20,21)
InChIKeyQYEUDIJMBZUCDD-UHFFFAOYSA-N
XLogP3.27
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[2-(4-chlorophenyl)-2-methoxyacetyl]amino]-3-methylcyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[[2-(4-chlorophenyl)-2-methoxyacetyl]amino]-3-methylcyclohexane-1-carboxylate (CID 22327544) is methyl 1-[[2-(4-chlorophenyl)-2-methoxyacetyl]amino]-3-methylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[[2-(4-chlorophenyl)-2-methoxyacetyl]amino]-3-methylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[[2-(4-chlorophenyl)-2-methoxyacetyl]amino]-3-methylcyclohexane-1-carboxylate is COC(=O)C1(NC(=O)C(OC)c2ccc(Cl)cc2)CCCC(C)C1.
What is the InChIKey of methyl 1-[[2-(4-chlorophenyl)-2-methoxyacetyl]amino]-3-methylcyclohexane-1-carboxylate?
The InChIKey is QYEUDIJMBZUCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClNO4/c1-12-5-4-10-18(11-12,17(22)24-3)20-16(21)15(23-2)13-6-8-14(19)9-7-13/h6-9,12,15H,4-5,10-11H2,1-3H3,(H,20,21).
What are the key properties of methyl 1-[[2-(4-chlorophenyl)-2-methoxyacetyl]amino]-3-methylcyclohexane-1-carboxylate?
methyl 1-[[2-(4-chlorophenyl)-2-methoxyacetyl]amino]-3-methylcyclohexane-1-carboxylate has a molecular weight of 353.85 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[2-(4-chlorophenyl)-2-methoxyacetyl]amino]-3-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 22327544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).