methyl 4-[3-(cyclohexylamino)-3-oxopropyl]-2-(2-methylphenyl)benzoate

C24H29NO3 — CID 20699851

IUPACmethyl 4-[3-(cyclohexylamino)-3-oxopropyl]-2-(2-methylphenyl)benzoate
SMILESCOC(=O)c1ccc(CCC(=O)NC2CCCCC2)cc1-c1ccccc1C
InChIInChI=1S/C24H29NO3/c1-17-8-6-7-11-20(17)22-16-18(12-14-21(22)24(27)28-2)13-15-23(26)25-19-9-4-3-5-10-19/h6-8,11-12,14,16,19H,3-5,9-10,13,15H2,1-2H3,(H,25,26)
InChIKeyMKTKLVVCXRYVHV-UHFFFAOYSA-N
MW379.50 g/mol
LogP4.83
Rot. Bonds6

About methyl 4-[3-(cyclohexylamino)-3-oxopropyl]-2-(2-methylphenyl)benzoate

methyl 4-[3-(cyclohexylamino)-3-oxopropyl]-2-(2-methylphenyl)benzoate (PubChem CID 20699851) has the molecular formula C24H29NO3 and a molecular weight of 379.50 g/mol. Its IUPAC name is methyl 4-[3-(cyclohexylamino)-3-oxopropyl]-2-(2-methylphenyl)benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(cyclohexylamino)-3-oxopropyl]-2-(2-methylphenyl)benzoate
PubChem CID20699851
Molecular FormulaC24H29NO3
Molecular Weight379.50 g/mol
Exact Mass379.21
IUPAC Namemethyl 4-[3-(cyclohexylamino)-3-oxopropyl]-2-(2-methylphenyl)benzoate
SMILESCOC(=O)c1ccc(CCC(=O)NC2CCCCC2)cc1-c1ccccc1C
InChIInChI=1S/C24H29NO3/c1-17-8-6-7-11-20(17)22-16-18(12-14-21(22)24(27)28-2)13-15-23(26)25-19-9-4-3-5-10-19/h6-8,11-12,14,16,19H,3-5,9-10,13,15H2,1-2H3,(H,25,26)
InChIKeyMKTKLVVCXRYVHV-UHFFFAOYSA-N
XLogP4.83
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(cyclohexylamino)-3-oxopropyl]-2-(2-methylphenyl)benzoate?
The IUPAC name of methyl 4-[3-(cyclohexylamino)-3-oxopropyl]-2-(2-methylphenyl)benzoate (CID 20699851) is methyl 4-[3-(cyclohexylamino)-3-oxopropyl]-2-(2-methylphenyl)benzoate.
What is the SMILES notation for methyl 4-[3-(cyclohexylamino)-3-oxopropyl]-2-(2-methylphenyl)benzoate?
The canonical SMILES for methyl 4-[3-(cyclohexylamino)-3-oxopropyl]-2-(2-methylphenyl)benzoate is COC(=O)c1ccc(CCC(=O)NC2CCCCC2)cc1-c1ccccc1C.
What is the InChIKey of methyl 4-[3-(cyclohexylamino)-3-oxopropyl]-2-(2-methylphenyl)benzoate?
The InChIKey is MKTKLVVCXRYVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO3/c1-17-8-6-7-11-20(17)22-16-18(12-14-21(22)24(27)28-2)13-15-23(26)25-19-9-4-3-5-10-19/h6-8,11-12,14,16,19H,3-5,9-10,13,15H2,1-2H3,(H,25,26).
What are the key properties of methyl 4-[3-(cyclohexylamino)-3-oxopropyl]-2-(2-methylphenyl)benzoate?
methyl 4-[3-(cyclohexylamino)-3-oxopropyl]-2-(2-methylphenyl)benzoate has a molecular weight of 379.50 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(cyclohexylamino)-3-oxopropyl]-2-(2-methylphenyl)benzoate is sourced from PubChem (CID 20699851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).