methyl 7-[[1-(2-chlorophenyl)-2-oxocyclohexyl]amino]heptanoate

C20H28ClNO3 — CID 155523783

IUPACmethyl 7-[[1-(2-chlorophenyl)-2-oxocyclohexyl]amino]heptanoate
SMILESCOC(=O)CCCCCCNC1(c2ccccc2Cl)CCCCC1=O
InChIInChI=1S/C20H28ClNO3/c1-25-19(24)13-4-2-3-9-15-22-20(14-8-7-12-18(20)23)16-10-5-6-11-17(16)21/h5-6,10-11,22H,2-4,7-9,12-15H2,1H3
InChIKeySUPKAFZLDYRKEV-UHFFFAOYSA-N
MW365.90 g/mol
LogP4.39
Rot. Bonds9

About methyl 7-[[1-(2-chlorophenyl)-2-oxocyclohexyl]amino]heptanoate

methyl 7-[[1-(2-chlorophenyl)-2-oxocyclohexyl]amino]heptanoate (PubChem CID 155523783) has the molecular formula C20H28ClNO3 and a molecular weight of 365.90 g/mol. Its IUPAC name is methyl 7-[[1-(2-chlorophenyl)-2-oxocyclohexyl]amino]heptanoate.

Molecular Properties

Compound Namemethyl 7-[[1-(2-chlorophenyl)-2-oxocyclohexyl]amino]heptanoate
PubChem CID155523783
Molecular FormulaC20H28ClNO3
Molecular Weight365.90 g/mol
Exact Mass365.18
IUPAC Namemethyl 7-[[1-(2-chlorophenyl)-2-oxocyclohexyl]amino]heptanoate
SMILESCOC(=O)CCCCCCNC1(c2ccccc2Cl)CCCCC1=O
InChIInChI=1S/C20H28ClNO3/c1-25-19(24)13-4-2-3-9-15-22-20(14-8-7-12-18(20)23)16-10-5-6-11-17(16)21/h5-6,10-11,22H,2-4,7-9,12-15H2,1H3
InChIKeySUPKAFZLDYRKEV-UHFFFAOYSA-N
XLogP4.39
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.90
LogP ≤ 54.39
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 7-[[1-(2-chlorophenyl)-2-oxocyclohexyl]amino]heptanoate?
The IUPAC name of methyl 7-[[1-(2-chlorophenyl)-2-oxocyclohexyl]amino]heptanoate (CID 155523783) is methyl 7-[[1-(2-chlorophenyl)-2-oxocyclohexyl]amino]heptanoate.
What is the SMILES notation for methyl 7-[[1-(2-chlorophenyl)-2-oxocyclohexyl]amino]heptanoate?
The canonical SMILES for methyl 7-[[1-(2-chlorophenyl)-2-oxocyclohexyl]amino]heptanoate is COC(=O)CCCCCCNC1(c2ccccc2Cl)CCCCC1=O.
What is the InChIKey of methyl 7-[[1-(2-chlorophenyl)-2-oxocyclohexyl]amino]heptanoate?
The InChIKey is SUPKAFZLDYRKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClNO3/c1-25-19(24)13-4-2-3-9-15-22-20(14-8-7-12-18(20)23)16-10-5-6-11-17(16)21/h5-6,10-11,22H,2-4,7-9,12-15H2,1H3.
What are the key properties of methyl 7-[[1-(2-chlorophenyl)-2-oxocyclohexyl]amino]heptanoate?
methyl 7-[[1-(2-chlorophenyl)-2-oxocyclohexyl]amino]heptanoate has a molecular weight of 365.90 g/mol, XLogP of 4.39, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[[1-(2-chlorophenyl)-2-oxocyclohexyl]amino]heptanoate is sourced from PubChem (CID 155523783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).