methyl 5-[[1-(3-methylphenyl)cyclopentanecarbonyl]amino]-2-(2-methylpropoxy)benzoate

C25H31NO4 — CID 100719723

IUPACmethyl 5-[[1-(3-methylphenyl)cyclopentanecarbonyl]amino]-2-(2-methylpropoxy)benzoate
SMILESCOC(=O)c1cc(NC(=O)C2(c3cccc(C)c3)CCCC2)ccc1OCC(C)C
InChIInChI=1S/C25H31NO4/c1-17(2)16-30-22-11-10-20(15-21(22)23(27)29-4)26-24(28)25(12-5-6-13-25)19-9-7-8-18(3)14-19/h7-11,14-15,17H,5-6,12-13,16H2,1-4H3,(H,26,28)
InChIKeySTYSYVCZOQJWEM-UHFFFAOYSA-N
MW409.53 g/mol
LogP5.27
Rot. Bonds7

About methyl 5-[[1-(3-methylphenyl)cyclopentanecarbonyl]amino]-2-(2-methylpropoxy)benzoate

methyl 5-[[1-(3-methylphenyl)cyclopentanecarbonyl]amino]-2-(2-methylpropoxy)benzoate (PubChem CID 100719723) has the molecular formula C25H31NO4 and a molecular weight of 409.53 g/mol. Its IUPAC name is methyl 5-[[1-(3-methylphenyl)cyclopentanecarbonyl]amino]-2-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Namemethyl 5-[[1-(3-methylphenyl)cyclopentanecarbonyl]amino]-2-(2-methylpropoxy)benzoate
PubChem CID100719723
Molecular FormulaC25H31NO4
Molecular Weight409.53 g/mol
Exact Mass409.23
IUPAC Namemethyl 5-[[1-(3-methylphenyl)cyclopentanecarbonyl]amino]-2-(2-methylpropoxy)benzoate
SMILESCOC(=O)c1cc(NC(=O)C2(c3cccc(C)c3)CCCC2)ccc1OCC(C)C
InChIInChI=1S/C25H31NO4/c1-17(2)16-30-22-11-10-20(15-21(22)23(27)29-4)26-24(28)25(12-5-6-13-25)19-9-7-8-18(3)14-19/h7-11,14-15,17H,5-6,12-13,16H2,1-4H3,(H,26,28)
InChIKeySTYSYVCZOQJWEM-UHFFFAOYSA-N
XLogP5.27
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 5-[[1-(3-methylphenyl)cyclopentanecarbonyl]amino]-2-(2-methylpropoxy)benzoate with MolForge

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Related Compounds

methyl 2-(2-methylpropoxy)-5-[(1-phenylcyclopentanecarbonyl)amino]benzoate
CID 100718733
methyl 2-ethoxy-5-[[4-(3-methylphenyl)oxane-4-carbonyl]amino]benzoate
CID 100748319
N-[3,5-dimethyl-4-(2-methylpropoxy)phenyl]-1-(3-methylphenyl)cyclopentane-1-carboxamide
CID 100661111
methyl 2-[(2R)-butan-2-yl]oxy-5-[[4-(3-methylphenyl)oxane-4-carbonyl]amino]benzoate
CID 100748343
N-(4-ethoxy-3-methylphenyl)-1-(3-methylphenyl)cyclopentane-1-carboxamide
CID 100660821
N-[3-methyl-4-(2-methylpropoxy)phenyl]-1-(4-methylphenyl)cyclohexane-1-carboxamide
CID 100672586
methyl 2-butan-2-yloxy-5-[(1-phenylcyclopentanecarbonyl)amino]benzoate
CID 133246498
methyl 2-methoxy-5-[[1-(4-methylphenyl)cyclohexanecarbonyl]amino]benzoate
CID 100745550
methyl 2-[(2S)-butan-2-yl]oxy-5-[[1-(4-methylphenyl)cyclopentanecarbonyl]amino]benzoate
CID 100720246
methyl 2-ethoxy-5-[[1-(4-methoxyphenyl)cyclopentanecarbonyl]amino]benzoate
CID 100744039
1-(4-fluorophenyl)-N-[3-methyl-4-(2-methylpropoxy)phenyl]cyclohexane-1-carboxamide
CID 100674556
N-[4-methoxy-3-(trifluoromethyl)phenyl]-1-(3-methylphenyl)cyclohexane-1-carboxamide
CID 100745234

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[1-(3-methylphenyl)cyclopentanecarbonyl]amino]-2-(2-methylpropoxy)benzoate?
The IUPAC name of methyl 5-[[1-(3-methylphenyl)cyclopentanecarbonyl]amino]-2-(2-methylpropoxy)benzoate (CID 100719723) is methyl 5-[[1-(3-methylphenyl)cyclopentanecarbonyl]amino]-2-(2-methylpropoxy)benzoate.
What is the SMILES notation for methyl 5-[[1-(3-methylphenyl)cyclopentanecarbonyl]amino]-2-(2-methylpropoxy)benzoate?
The canonical SMILES for methyl 5-[[1-(3-methylphenyl)cyclopentanecarbonyl]amino]-2-(2-methylpropoxy)benzoate is COC(=O)c1cc(NC(=O)C2(c3cccc(C)c3)CCCC2)ccc1OCC(C)C.
What is the InChIKey of methyl 5-[[1-(3-methylphenyl)cyclopentanecarbonyl]amino]-2-(2-methylpropoxy)benzoate?
The InChIKey is STYSYVCZOQJWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO4/c1-17(2)16-30-22-11-10-20(15-21(22)23(27)29-4)26-24(28)25(12-5-6-13-25)19-9-7-8-18(3)14-19/h7-11,14-15,17H,5-6,12-13,16H2,1-4H3,(H,26,28).
What are the key properties of methyl 5-[[1-(3-methylphenyl)cyclopentanecarbonyl]amino]-2-(2-methylpropoxy)benzoate?
methyl 5-[[1-(3-methylphenyl)cyclopentanecarbonyl]amino]-2-(2-methylpropoxy)benzoate has a molecular weight of 409.53 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[1-(3-methylphenyl)cyclopentanecarbonyl]amino]-2-(2-methylpropoxy)benzoate is sourced from PubChem (CID 100719723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).