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

C26H35NO3 — CID 20699864

IUPACmethyl 4-[3-(dibutylamino)-3-oxopropyl]-2-(2-methylphenyl)benzoate
SMILESCCCCN(CCCC)C(=O)CCc1ccc(C(=O)OC)c(-c2ccccc2C)c1
InChIInChI=1S/C26H35NO3/c1-5-7-17-27(18-8-6-2)25(28)16-14-21-13-15-23(26(29)30-4)24(19-21)22-12-10-9-11-20(22)3/h9-13,15,19H,5-8,14,16-18H2,1-4H3
InChIKeyUZCJZMCZYCSELK-UHFFFAOYSA-N
MW409.57 g/mol
LogP5.81
Rot. Bonds11

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

methyl 4-[3-(dibutylamino)-3-oxopropyl]-2-(2-methylphenyl)benzoate (PubChem CID 20699864) has the molecular formula C26H35NO3 and a molecular weight of 409.57 g/mol. Its IUPAC name is methyl 4-[3-(dibutylamino)-3-oxopropyl]-2-(2-methylphenyl)benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(dibutylamino)-3-oxopropyl]-2-(2-methylphenyl)benzoate
PubChem CID20699864
Molecular FormulaC26H35NO3
Molecular Weight409.57 g/mol
Exact Mass409.26
IUPAC Namemethyl 4-[3-(dibutylamino)-3-oxopropyl]-2-(2-methylphenyl)benzoate
SMILESCCCCN(CCCC)C(=O)CCc1ccc(C(=O)OC)c(-c2ccccc2C)c1
InChIInChI=1S/C26H35NO3/c1-5-7-17-27(18-8-6-2)25(28)16-14-21-13-15-23(26(29)30-4)24(19-21)22-12-10-9-11-20(22)3/h9-13,15,19H,5-8,14,16-18H2,1-4H3
InChIKeyUZCJZMCZYCSELK-UHFFFAOYSA-N
XLogP5.81
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.57
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(2-methylphenyl)-4-(3-oxopropyl)benzoate
CID 57234308
methyl 4-butoxy-2-(2-methylphenyl)benzoate
CID 139771963
methyl 4-[5-(3-chlorophenyl)pentoxymethyl]-2-(2-methylphenyl)benzoate
CID 70224929
3-(3-amino-4-methoxyphenyl)-N,N-dibutylpropanamide
CID 82071433
methyl 4-[2-(3-fluorophenyl)ethoxymethyl]-2-(2-methylphenyl)benzoate
CID 59948421
methyl 4-[[butylsulfonyl(4-cyclohexylbutyl)amino]methyl]-2-(2-methylphenyl)benzoate
CID 20699904
methyl 4-[[(2R)-1-cyclohexylhexan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoate
CID 59949640
1-[4-ethyl-2-(2-methylphenyl)phenyl]ethanone
CID 20665286
N,N-dibutyl-3-(4-fluorophenyl)propanamide
CID 46906422
N,N-dihexyl-3-phenylpropanamide
CID 532921
N-(2-bromoethyl)-N-butyl-3-(2-methylphenyl)propanamide
CID 80659752
methyl 4-cyano-2-(2-methylphenyl)benzoate
CID 11615778

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(dibutylamino)-3-oxopropyl]-2-(2-methylphenyl)benzoate?
The IUPAC name of methyl 4-[3-(dibutylamino)-3-oxopropyl]-2-(2-methylphenyl)benzoate (CID 20699864) is methyl 4-[3-(dibutylamino)-3-oxopropyl]-2-(2-methylphenyl)benzoate.
What is the SMILES notation for methyl 4-[3-(dibutylamino)-3-oxopropyl]-2-(2-methylphenyl)benzoate?
The canonical SMILES for methyl 4-[3-(dibutylamino)-3-oxopropyl]-2-(2-methylphenyl)benzoate is CCCCN(CCCC)C(=O)CCc1ccc(C(=O)OC)c(-c2ccccc2C)c1.
What is the InChIKey of methyl 4-[3-(dibutylamino)-3-oxopropyl]-2-(2-methylphenyl)benzoate?
The InChIKey is UZCJZMCZYCSELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO3/c1-5-7-17-27(18-8-6-2)25(28)16-14-21-13-15-23(26(29)30-4)24(19-21)22-12-10-9-11-20(22)3/h9-13,15,19H,5-8,14,16-18H2,1-4H3.
What are the key properties of methyl 4-[3-(dibutylamino)-3-oxopropyl]-2-(2-methylphenyl)benzoate?
methyl 4-[3-(dibutylamino)-3-oxopropyl]-2-(2-methylphenyl)benzoate has a molecular weight of 409.57 g/mol, XLogP of 5.81, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(dibutylamino)-3-oxopropyl]-2-(2-methylphenyl)benzoate is sourced from PubChem (CID 20699864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).