dimethyl 5-[3-(2-ethylhexoxy)propylcarbamoylamino]benzene-1,3-dicarboxylate

C22H34N2O6 — CID 5003240

IUPACdimethyl 5-[3-(2-ethylhexoxy)propylcarbamoylamino]benzene-1,3-dicarboxylate
SMILESCCCCC(CC)COCCCNC(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1
InChIInChI=1S/C22H34N2O6/c1-5-7-9-16(6-2)15-30-11-8-10-23-22(27)24-19-13-17(20(25)28-3)12-18(14-19)21(26)29-4/h12-14,16H,5-11,15H2,1-4H3,(H2,23,24,27)
InChIKeyLEWKWTKHAZVGJY-UHFFFAOYSA-N
MW422.52 g/mol
LogP4.00
Rot. Bonds13

About dimethyl 5-[3-(2-ethylhexoxy)propylcarbamoylamino]benzene-1,3-dicarboxylate

dimethyl 5-[3-(2-ethylhexoxy)propylcarbamoylamino]benzene-1,3-dicarboxylate (PubChem CID 5003240) has the molecular formula C22H34N2O6 and a molecular weight of 422.52 g/mol. Its IUPAC name is dimethyl 5-[3-(2-ethylhexoxy)propylcarbamoylamino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[3-(2-ethylhexoxy)propylcarbamoylamino]benzene-1,3-dicarboxylate
PubChem CID5003240
Molecular FormulaC22H34N2O6
Molecular Weight422.52 g/mol
Exact Mass422.24
IUPAC Namedimethyl 5-[3-(2-ethylhexoxy)propylcarbamoylamino]benzene-1,3-dicarboxylate
SMILESCCCCC(CC)COCCCNC(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1
InChIInChI=1S/C22H34N2O6/c1-5-7-9-16(6-2)15-30-11-8-10-23-22(27)24-19-13-17(20(25)28-3)12-18(14-19)21(26)29-4/h12-14,16H,5-11,15H2,1-4H3,(H2,23,24,27)
InChIKeyLEWKWTKHAZVGJY-UHFFFAOYSA-N
XLogP4.00
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2,6-dichlorophenyl)-3-[3-(2-ethylhexoxy)propyl]urea
CID 3676115
1-(2,6-difluorophenyl)-3-[3-(2-ethylhexoxy)propyl]urea
CID 3671941
1-[3-(2-ethylhexoxy)propyl]-3-[2-methyl-5-(prop-1-en-2-ylcarbamoylamino)phenyl]urea
CID 89220522
3-methoxycarbonyl-5-(propylcarbamoylamino)benzoic acid
CID 163995662
1-(3-butoxypropyl)-3-(3,5-dimethylphenyl)urea
CID 127566183
1-(2-chlorophenyl)-3-[3-(2-ethylhexoxy)propyl]thiourea
CID 3585678
1-butyl-3-(3,5-dimethoxyphenyl)urea
CID 47103671
5-(octadecylcarbamoylamino)benzene-1,3-dicarboxylic acid
CID 58559835
1-(4-chloro-2-methylphenyl)-3-[3-(2-ethylhexoxy)propyl]thiourea
CID 3724637
ethyl 3-(3-propoxypropylcarbamoylamino)benzoate
CID 3693237
dimethyl 5-(2-decyltetradecylamino)benzene-1,3-dicarboxylate
CID 152605535
2-[2-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]ethoxy]ethyl 4-hydroxybenzoate
CID 156631959

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[3-(2-ethylhexoxy)propylcarbamoylamino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[3-(2-ethylhexoxy)propylcarbamoylamino]benzene-1,3-dicarboxylate (CID 5003240) is dimethyl 5-[3-(2-ethylhexoxy)propylcarbamoylamino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[3-(2-ethylhexoxy)propylcarbamoylamino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[3-(2-ethylhexoxy)propylcarbamoylamino]benzene-1,3-dicarboxylate is CCCCC(CC)COCCCNC(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[3-(2-ethylhexoxy)propylcarbamoylamino]benzene-1,3-dicarboxylate?
The InChIKey is LEWKWTKHAZVGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O6/c1-5-7-9-16(6-2)15-30-11-8-10-23-22(27)24-19-13-17(20(25)28-3)12-18(14-19)21(26)29-4/h12-14,16H,5-11,15H2,1-4H3,(H2,23,24,27).
What are the key properties of dimethyl 5-[3-(2-ethylhexoxy)propylcarbamoylamino]benzene-1,3-dicarboxylate?
dimethyl 5-[3-(2-ethylhexoxy)propylcarbamoylamino]benzene-1,3-dicarboxylate has a molecular weight of 422.52 g/mol, XLogP of 4.00, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[3-(2-ethylhexoxy)propylcarbamoylamino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 5003240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).