ethyl 4-[[1-(3,4-dimethoxyphenyl)cyclopentanecarbonyl]amino]benzoate

C23H27NO5 — CID 1147522

IUPACethyl 4-[[1-(3,4-dimethoxyphenyl)cyclopentanecarbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2(c3ccc(OC)c(OC)c3)CCCC2)cc1
InChIInChI=1S/C23H27NO5/c1-4-29-21(25)16-7-10-18(11-8-16)24-22(26)23(13-5-6-14-23)17-9-12-19(27-2)20(15-17)28-3/h7-12,15H,4-6,13-14H2,1-3H3,(H,24,26)
InChIKeyFCKNOBHSGKAILO-UHFFFAOYSA-N
MW397.47 g/mol
LogP4.33
Rot. Bonds7

About ethyl 4-[[1-(3,4-dimethoxyphenyl)cyclopentanecarbonyl]amino]benzoate

ethyl 4-[[1-(3,4-dimethoxyphenyl)cyclopentanecarbonyl]amino]benzoate (PubChem CID 1147522) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is ethyl 4-[[1-(3,4-dimethoxyphenyl)cyclopentanecarbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[1-(3,4-dimethoxyphenyl)cyclopentanecarbonyl]amino]benzoate
PubChem CID1147522
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Nameethyl 4-[[1-(3,4-dimethoxyphenyl)cyclopentanecarbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2(c3ccc(OC)c(OC)c3)CCCC2)cc1
InChIInChI=1S/C23H27NO5/c1-4-29-21(25)16-7-10-18(11-8-16)24-22(26)23(13-5-6-14-23)17-9-12-19(27-2)20(15-17)28-3/h7-12,15H,4-6,13-14H2,1-3H3,(H,24,26)
InChIKeyFCKNOBHSGKAILO-UHFFFAOYSA-N
XLogP4.33
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-(3,4-dimethoxyphenyl)cyclopentanecarbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[1-(3,4-dimethoxyphenyl)cyclopentanecarbonyl]amino]benzoate (CID 1147522) is ethyl 4-[[1-(3,4-dimethoxyphenyl)cyclopentanecarbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[1-(3,4-dimethoxyphenyl)cyclopentanecarbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[1-(3,4-dimethoxyphenyl)cyclopentanecarbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C2(c3ccc(OC)c(OC)c3)CCCC2)cc1.
What is the InChIKey of ethyl 4-[[1-(3,4-dimethoxyphenyl)cyclopentanecarbonyl]amino]benzoate?
The InChIKey is FCKNOBHSGKAILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO5/c1-4-29-21(25)16-7-10-18(11-8-16)24-22(26)23(13-5-6-14-23)17-9-12-19(27-2)20(15-17)28-3/h7-12,15H,4-6,13-14H2,1-3H3,(H,24,26).
What are the key properties of ethyl 4-[[1-(3,4-dimethoxyphenyl)cyclopentanecarbonyl]amino]benzoate?
ethyl 4-[[1-(3,4-dimethoxyphenyl)cyclopentanecarbonyl]amino]benzoate has a molecular weight of 397.47 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-(3,4-dimethoxyphenyl)cyclopentanecarbonyl]amino]benzoate is sourced from PubChem (CID 1147522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).