3-[N-[(3-cyanophenyl)methyl]-3-cyclopentyloxy-4-methoxyanilino]benzoic acid

C27H26N2O4 — CID 59179032

IUPAC3-[N-[(3-cyanophenyl)methyl]-3-cyclopentyloxy-4-methoxyanilino]benzoic acid
SMILESCOc1ccc(N(Cc2cccc(C#N)c2)c2cccc(C(=O)O)c2)cc1OC1CCCC1
InChIInChI=1S/C27H26N2O4/c1-32-25-13-12-23(16-26(25)33-24-10-2-3-11-24)29(18-20-7-4-6-19(14-20)17-28)22-9-5-8-21(15-22)27(30)31/h4-9,12-16,24H,2-3,10-11,18H2,1H3,(H,30,31)
InChIKeyBTMCPTUQMLPQEZ-UHFFFAOYSA-N
MW442.52 g/mol
LogP5.92
Rot. Bonds8

About 3-[N-[(3-cyanophenyl)methyl]-3-cyclopentyloxy-4-methoxyanilino]benzoic acid

3-[N-[(3-cyanophenyl)methyl]-3-cyclopentyloxy-4-methoxyanilino]benzoic acid (PubChem CID 59179032) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is 3-[N-[(3-cyanophenyl)methyl]-3-cyclopentyloxy-4-methoxyanilino]benzoic acid.

Molecular Properties

Compound Name3-[N-[(3-cyanophenyl)methyl]-3-cyclopentyloxy-4-methoxyanilino]benzoic acid
PubChem CID59179032
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Name3-[N-[(3-cyanophenyl)methyl]-3-cyclopentyloxy-4-methoxyanilino]benzoic acid
SMILESCOc1ccc(N(Cc2cccc(C#N)c2)c2cccc(C(=O)O)c2)cc1OC1CCCC1
InChIInChI=1S/C27H26N2O4/c1-32-25-13-12-23(16-26(25)33-24-10-2-3-11-24)29(18-20-7-4-6-19(14-20)17-28)22-9-5-8-21(15-22)27(30)31/h4-9,12-16,24H,2-3,10-11,18H2,1H3,(H,30,31)
InChIKeyBTMCPTUQMLPQEZ-UHFFFAOYSA-N
XLogP5.92
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[N-[(3-cyanophenyl)methyl]-3-cyclopentyloxy-4-methoxyanilino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[N-[(3-aminophenyl)methyl]-3-cyclopentyloxy-4-methoxyanilino]benzoic acid
CID 70235750
3-[3-cyclopentyloxy-N-[(2,6-difluorophenyl)methyl]-4-methoxyanilino]benzoic acid
CID 10049563
tert-butyl 3-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoate
CID 10457620
3-[3-cyclopropyloxy-4-methoxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid;3-[4-methoxy-3-propan-2-yloxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid
CID 68521092
3-[(3-cyanophenyl)methoxy]-4-methoxybenzoic acid
CID 24695620
tert-butyl 4-[3-cyclohexyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoate
CID 91138588
4-[3-cyclopentyloxy-N-[(3,5-dichloro-2-pyridinyl)methyl]-4-methoxyanilino]benzoic acid
CID 68952230
3-[[(3-cyanophenyl)methyl-methylamino]methyl]benzoic acid
CID 62970028
3-cyclopentyloxy-4-methoxy-N-phenyl-N-(pyrazin-2-ylmethyl)aniline
CID 22747608
3-[4-methoxy-3-propan-2-yloxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid
CID 59179214
[4-[3-cyclopentyloxy-4-methoxy-N-(pyrimidin-5-ylmethyl)anilino]benzoyl] 4-[3-cyclopentyloxy-4-methoxy-N-(pyridazin-3-ylmethyl)anilino]benzoate
CID 87483289
3-[N-[(2,6-difluorophenyl)methyl]-4-methoxy-3-propan-2-yloxyanilino]benzoic acid
CID 44602763

Frequently Asked Questions

What is the IUPAC name of 3-[N-[(3-cyanophenyl)methyl]-3-cyclopentyloxy-4-methoxyanilino]benzoic acid?
The IUPAC name of 3-[N-[(3-cyanophenyl)methyl]-3-cyclopentyloxy-4-methoxyanilino]benzoic acid (CID 59179032) is 3-[N-[(3-cyanophenyl)methyl]-3-cyclopentyloxy-4-methoxyanilino]benzoic acid.
What is the SMILES notation for 3-[N-[(3-cyanophenyl)methyl]-3-cyclopentyloxy-4-methoxyanilino]benzoic acid?
The canonical SMILES for 3-[N-[(3-cyanophenyl)methyl]-3-cyclopentyloxy-4-methoxyanilino]benzoic acid is COc1ccc(N(Cc2cccc(C#N)c2)c2cccc(C(=O)O)c2)cc1OC1CCCC1.
What is the InChIKey of 3-[N-[(3-cyanophenyl)methyl]-3-cyclopentyloxy-4-methoxyanilino]benzoic acid?
The InChIKey is BTMCPTUQMLPQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-32-25-13-12-23(16-26(25)33-24-10-2-3-11-24)29(18-20-7-4-6-19(14-20)17-28)22-9-5-8-21(15-22)27(30)31/h4-9,12-16,24H,2-3,10-11,18H2,1H3,(H,30,31).
What are the key properties of 3-[N-[(3-cyanophenyl)methyl]-3-cyclopentyloxy-4-methoxyanilino]benzoic acid?
3-[N-[(3-cyanophenyl)methyl]-3-cyclopentyloxy-4-methoxyanilino]benzoic acid has a molecular weight of 442.52 g/mol, XLogP of 5.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[(3-cyanophenyl)methyl]-3-cyclopentyloxy-4-methoxyanilino]benzoic acid is sourced from PubChem (CID 59179032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).