methyl 6-[[1-(2-chlorophenyl)-2-oxocyclohexyl]amino]hexanoate

C19H26ClNO3 — CID 155515452

IUPACmethyl 6-[[1-(2-chlorophenyl)-2-oxocyclohexyl]amino]hexanoate
SMILESCOC(=O)CCCCCNC1(c2ccccc2Cl)CCCCC1=O
InChIInChI=1S/C19H26ClNO3/c1-24-18(23)12-3-2-8-14-21-19(13-7-6-11-17(19)22)15-9-4-5-10-16(15)20/h4-5,9-10,21H,2-3,6-8,11-14H2,1H3
InChIKeyOVECLRQBHMVDII-UHFFFAOYSA-N
MW351.87 g/mol
LogP4.00
Rot. Bonds8

About methyl 6-[[1-(2-chlorophenyl)-2-oxocyclohexyl]amino]hexanoate

methyl 6-[[1-(2-chlorophenyl)-2-oxocyclohexyl]amino]hexanoate (PubChem CID 155515452) has the molecular formula C19H26ClNO3 and a molecular weight of 351.87 g/mol. Its IUPAC name is methyl 6-[[1-(2-chlorophenyl)-2-oxocyclohexyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[1-(2-chlorophenyl)-2-oxocyclohexyl]amino]hexanoate
PubChem CID155515452
Molecular FormulaC19H26ClNO3
Molecular Weight351.87 g/mol
Exact Mass351.16
IUPAC Namemethyl 6-[[1-(2-chlorophenyl)-2-oxocyclohexyl]amino]hexanoate
SMILESCOC(=O)CCCCCNC1(c2ccccc2Cl)CCCCC1=O
InChIInChI=1S/C19H26ClNO3/c1-24-18(23)12-3-2-8-14-21-19(13-7-6-11-17(19)22)15-9-4-5-10-16(15)20/h4-5,9-10,21H,2-3,6-8,11-14H2,1H3
InChIKeyOVECLRQBHMVDII-UHFFFAOYSA-N
XLogP4.00
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.87
LogP ≤ 54.00
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 methyl 6-[[1-(2-chlorophenyl)-2-oxocyclohexyl]amino]hexanoate?
The IUPAC name of methyl 6-[[1-(2-chlorophenyl)-2-oxocyclohexyl]amino]hexanoate (CID 155515452) is methyl 6-[[1-(2-chlorophenyl)-2-oxocyclohexyl]amino]hexanoate.
What is the SMILES notation for methyl 6-[[1-(2-chlorophenyl)-2-oxocyclohexyl]amino]hexanoate?
The canonical SMILES for methyl 6-[[1-(2-chlorophenyl)-2-oxocyclohexyl]amino]hexanoate is COC(=O)CCCCCNC1(c2ccccc2Cl)CCCCC1=O.
What is the InChIKey of methyl 6-[[1-(2-chlorophenyl)-2-oxocyclohexyl]amino]hexanoate?
The InChIKey is OVECLRQBHMVDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClNO3/c1-24-18(23)12-3-2-8-14-21-19(13-7-6-11-17(19)22)15-9-4-5-10-16(15)20/h4-5,9-10,21H,2-3,6-8,11-14H2,1H3.
What are the key properties of methyl 6-[[1-(2-chlorophenyl)-2-oxocyclohexyl]amino]hexanoate?
methyl 6-[[1-(2-chlorophenyl)-2-oxocyclohexyl]amino]hexanoate has a molecular weight of 351.87 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[1-(2-chlorophenyl)-2-oxocyclohexyl]amino]hexanoate is sourced from PubChem (CID 155515452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).