ethyl 4-[3-cyclopentyloxy-4-methoxy-N-[(6-oxo-1H-pyridin-3-yl)methyl]anilino]benzoate

C27H30N2O5 — CID 68552535

IUPACethyl 4-[3-cyclopentyloxy-4-methoxy-N-[(6-oxo-1H-pyridin-3-yl)methyl]anilino]benzoate
SMILESCCOC(=O)c1ccc(N(Cc2ccc(=O)[nH]c2)c2ccc(OC)c(OC3CCCC3)c2)cc1
InChIInChI=1S/C27H30N2O5/c1-3-33-27(31)20-9-11-21(12-10-20)29(18-19-8-15-26(30)28-17-19)22-13-14-24(32-2)25(16-22)34-23-6-4-5-7-23/h8-17,23H,3-7,18H2,1-2H3,(H,28,30)
InChIKeyRSZBJCYDFKTXKP-UHFFFAOYSA-N
MW462.55 g/mol
LogP5.22
Rot. Bonds9

About ethyl 4-[3-cyclopentyloxy-4-methoxy-N-[(6-oxo-1H-pyridin-3-yl)methyl]anilino]benzoate

ethyl 4-[3-cyclopentyloxy-4-methoxy-N-[(6-oxo-1H-pyridin-3-yl)methyl]anilino]benzoate (PubChem CID 68552535) has the molecular formula C27H30N2O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is ethyl 4-[3-cyclopentyloxy-4-methoxy-N-[(6-oxo-1H-pyridin-3-yl)methyl]anilino]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-cyclopentyloxy-4-methoxy-N-[(6-oxo-1H-pyridin-3-yl)methyl]anilino]benzoate
PubChem CID68552535
Molecular FormulaC27H30N2O5
Molecular Weight462.55 g/mol
Exact Mass462.22
IUPAC Nameethyl 4-[3-cyclopentyloxy-4-methoxy-N-[(6-oxo-1H-pyridin-3-yl)methyl]anilino]benzoate
SMILESCCOC(=O)c1ccc(N(Cc2ccc(=O)[nH]c2)c2ccc(OC)c(OC3CCCC3)c2)cc1
InChIInChI=1S/C27H30N2O5/c1-3-33-27(31)20-9-11-21(12-10-20)29(18-19-8-15-26(30)28-17-19)22-13-14-24(32-2)25(16-22)34-23-6-4-5-7-23/h8-17,23H,3-7,18H2,1-2H3,(H,28,30)
InChIKeyRSZBJCYDFKTXKP-UHFFFAOYSA-N
XLogP5.22
TPSA80.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.55
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[3-cyclopentyloxy-4-methoxy-N-[(6-oxo-1H-pyridin-3-yl)methyl]anilino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[3-cyclohexyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoate
CID 91138588
3-[N-[(3-aminophenyl)methyl]-3-cyclopentyloxy-4-methoxyanilino]benzoic acid
CID 70235750
[4-[3-cyclopentyloxy-4-methoxy-N-(pyrimidin-5-ylmethyl)anilino]benzoyl] 4-[3-cyclopentyloxy-4-methoxy-N-(pyridazin-3-ylmethyl)anilino]benzoate
CID 87483289
ethyl 4-(3-cyclopentyloxy-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 142652683
ethyl 4-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethenyl]benzoate
CID 139988631
4-[3-cyclopentyloxy-N-[(3,5-dichloro-2-pyridinyl)methyl]-4-methoxyanilino]benzoic acid
CID 68952230
ethyl 1-(3-cyclopentyloxy-4-methoxyphenyl)pyrazole-4-carboxylate
CID 67586843
3-[3-cyclopentyloxy-N-[(2,6-difluorophenyl)methyl]-4-methoxyanilino]benzoic acid
CID 10049563
3-[N-[(3-cyanophenyl)methyl]-3-cyclopentyloxy-4-methoxyanilino]benzoic acid
CID 59179032
tert-butyl 3-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoate
CID 10457620
2-amino-1-(3-cyclopentyloxy-4-methoxyphenyl)ethanone
CID 117376031
2-bromo-1-(3-cyclopentyloxy-4-methoxyphenyl)ethanone
CID 54438505

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-cyclopentyloxy-4-methoxy-N-[(6-oxo-1H-pyridin-3-yl)methyl]anilino]benzoate?
The IUPAC name of ethyl 4-[3-cyclopentyloxy-4-methoxy-N-[(6-oxo-1H-pyridin-3-yl)methyl]anilino]benzoate (CID 68552535) is ethyl 4-[3-cyclopentyloxy-4-methoxy-N-[(6-oxo-1H-pyridin-3-yl)methyl]anilino]benzoate.
What is the SMILES notation for ethyl 4-[3-cyclopentyloxy-4-methoxy-N-[(6-oxo-1H-pyridin-3-yl)methyl]anilino]benzoate?
The canonical SMILES for ethyl 4-[3-cyclopentyloxy-4-methoxy-N-[(6-oxo-1H-pyridin-3-yl)methyl]anilino]benzoate is CCOC(=O)c1ccc(N(Cc2ccc(=O)[nH]c2)c2ccc(OC)c(OC3CCCC3)c2)cc1.
What is the InChIKey of ethyl 4-[3-cyclopentyloxy-4-methoxy-N-[(6-oxo-1H-pyridin-3-yl)methyl]anilino]benzoate?
The InChIKey is RSZBJCYDFKTXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O5/c1-3-33-27(31)20-9-11-21(12-10-20)29(18-19-8-15-26(30)28-17-19)22-13-14-24(32-2)25(16-22)34-23-6-4-5-7-23/h8-17,23H,3-7,18H2,1-2H3,(H,28,30).
What are the key properties of ethyl 4-[3-cyclopentyloxy-4-methoxy-N-[(6-oxo-1H-pyridin-3-yl)methyl]anilino]benzoate?
ethyl 4-[3-cyclopentyloxy-4-methoxy-N-[(6-oxo-1H-pyridin-3-yl)methyl]anilino]benzoate has a molecular weight of 462.55 g/mol, XLogP of 5.22, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-cyclopentyloxy-4-methoxy-N-[(6-oxo-1H-pyridin-3-yl)methyl]anilino]benzoate is sourced from PubChem (CID 68552535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).