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

C26H28N2O4 — CID 70235750

IUPAC3-[N-[(3-aminophenyl)methyl]-3-cyclopentyloxy-4-methoxyanilino]benzoic acid
SMILESCOc1ccc(N(Cc2cccc(N)c2)c2cccc(C(=O)O)c2)cc1OC1CCCC1
InChIInChI=1S/C26H28N2O4/c1-31-24-13-12-22(16-25(24)32-23-10-2-3-11-23)28(17-18-6-4-8-20(27)14-18)21-9-5-7-19(15-21)26(29)30/h4-9,12-16,23H,2-3,10-11,17,27H2,1H3,(H,29,30)
InChIKeyDJESEGCSILINKA-UHFFFAOYSA-N
MW432.52 g/mol
LogP5.64
Rot. Bonds8

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

3-[N-[(3-aminophenyl)methyl]-3-cyclopentyloxy-4-methoxyanilino]benzoic acid (PubChem CID 70235750) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is 3-[N-[(3-aminophenyl)methyl]-3-cyclopentyloxy-4-methoxyanilino]benzoic acid.

Molecular Properties

Compound Name3-[N-[(3-aminophenyl)methyl]-3-cyclopentyloxy-4-methoxyanilino]benzoic acid
PubChem CID70235750
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Name3-[N-[(3-aminophenyl)methyl]-3-cyclopentyloxy-4-methoxyanilino]benzoic acid
SMILESCOc1ccc(N(Cc2cccc(N)c2)c2cccc(C(=O)O)c2)cc1OC1CCCC1
InChIInChI=1S/C26H28N2O4/c1-31-24-13-12-22(16-25(24)32-23-10-2-3-11-23)28(17-18-6-4-8-20(27)14-18)21-9-5-7-19(15-21)26(29)30/h4-9,12-16,23H,2-3,10-11,17,27H2,1H3,(H,29,30)
InChIKeyDJESEGCSILINKA-UHFFFAOYSA-N
XLogP5.64
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[N-[(3-cyanophenyl)methyl]-3-cyclopentyloxy-4-methoxyanilino]benzoic acid
CID 59179032
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
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
ethyl 4-[3-cyclopentyloxy-4-methoxy-N-[(6-oxo-1H-pyridin-3-yl)methyl]anilino]benzoate
CID 68552535
3-[4-methoxy-3-propan-2-yloxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid
CID 59179214
benzamide;3-cyclopentyloxy-4-methoxybenzamide
CID 18691056
[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-[3,4-dimethoxy-N-(2-pyridin-3-ylethyl)anilino]benzoic acid
CID 68522894
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-aminophenyl)methyl]-3-cyclopentyloxy-4-methoxyanilino]benzoic acid?
The IUPAC name of 3-[N-[(3-aminophenyl)methyl]-3-cyclopentyloxy-4-methoxyanilino]benzoic acid (CID 70235750) is 3-[N-[(3-aminophenyl)methyl]-3-cyclopentyloxy-4-methoxyanilino]benzoic acid.
What is the SMILES notation for 3-[N-[(3-aminophenyl)methyl]-3-cyclopentyloxy-4-methoxyanilino]benzoic acid?
The canonical SMILES for 3-[N-[(3-aminophenyl)methyl]-3-cyclopentyloxy-4-methoxyanilino]benzoic acid is COc1ccc(N(Cc2cccc(N)c2)c2cccc(C(=O)O)c2)cc1OC1CCCC1.
What is the InChIKey of 3-[N-[(3-aminophenyl)methyl]-3-cyclopentyloxy-4-methoxyanilino]benzoic acid?
The InChIKey is DJESEGCSILINKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4/c1-31-24-13-12-22(16-25(24)32-23-10-2-3-11-23)28(17-18-6-4-8-20(27)14-18)21-9-5-7-19(15-21)26(29)30/h4-9,12-16,23H,2-3,10-11,17,27H2,1H3,(H,29,30).
What are the key properties of 3-[N-[(3-aminophenyl)methyl]-3-cyclopentyloxy-4-methoxyanilino]benzoic acid?
3-[N-[(3-aminophenyl)methyl]-3-cyclopentyloxy-4-methoxyanilino]benzoic acid has a molecular weight of 432.52 g/mol, XLogP of 5.64, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[(3-aminophenyl)methyl]-3-cyclopentyloxy-4-methoxyanilino]benzoic acid is sourced from PubChem (CID 70235750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).