tert-butyl 3-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoate

C29H34N2O4 — CID 10457620

IUPACtert-butyl 3-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoate
SMILESCOc1ccc(N(Cc2cccnc2)c2cccc(C(=O)OC(C)(C)C)c2)cc1OC1CCCC1
InChIInChI=1S/C29H34N2O4/c1-29(2,3)35-28(32)22-10-7-11-23(17-22)31(20-21-9-8-16-30-19-21)24-14-15-26(33-4)27(18-24)34-25-12-5-6-13-25/h7-11,14-19,25H,5-6,12-13,20H2,1-4H3
InChIKeyAXZNPNQZVQZTIM-UHFFFAOYSA-N
MW474.60 g/mol
LogP6.71
Rot. Bonds8

About tert-butyl 3-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoate

tert-butyl 3-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoate (PubChem CID 10457620) has the molecular formula C29H34N2O4 and a molecular weight of 474.60 g/mol. Its IUPAC name is tert-butyl 3-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoate.

Molecular Properties

Compound Nametert-butyl 3-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoate
PubChem CID10457620
Molecular FormulaC29H34N2O4
Molecular Weight474.60 g/mol
Exact Mass474.25
IUPAC Nametert-butyl 3-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoate
SMILESCOc1ccc(N(Cc2cccnc2)c2cccc(C(=O)OC(C)(C)C)c2)cc1OC1CCCC1
InChIInChI=1S/C29H34N2O4/c1-29(2,3)35-28(32)22-10-7-11-23(17-22)31(20-21-9-8-16-30-19-21)24-14-15-26(33-4)27(18-24)34-25-12-5-6-13-25/h7-11,14-19,25H,5-6,12-13,20H2,1-4H3
InChIKeyAXZNPNQZVQZTIM-UHFFFAOYSA-N
XLogP6.71
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.60
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoate with MolForge

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Related Compounds

tert-butyl 4-[3-cyclohexyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoate
CID 91138588
tert-butyl 3-[4-methoxy-3-propoxy-N-(pyridin-3-ylmethyl)anilino]benzoate
CID 91096084
tert-butyl 4-[5-cyclopentyloxy-2-fluoro-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoate
CID 91275164
tert-butyl 3-[4-(difluoromethoxy)-3-fluoro-N-(pyridin-3-ylmethyl)anilino]benzoate
CID 90710548
3-cyclopentyloxy-4-methoxy-N-[4-(oxolan-2-yloxy)phenyl]-N-(pyridin-3-ylmethyl)aniline
CID 22747709
N-(3-cyclopentyloxy-4-methoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazin-2-amine
CID 22747548
3-[3-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]phenoxy]propane-1,2-diol
CID 75078942
(2R)-3-[3-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]phenoxy]propane-1,2-diol
CID 44603331
3-[N-[(3-aminophenyl)methyl]-3-cyclopentyloxy-4-methoxyanilino]benzoic acid
CID 70235750
N-(3-chloro-4-fluorophenyl)-3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)aniline
CID 10224353
3-cyclopentyloxy-4-methoxy-N-(2-methylphenyl)-N-(pyridin-3-ylmethyl)aniline
CID 18453304
[3-[4-methoxy-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]methanol
CID 68953171

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoate?
The IUPAC name of tert-butyl 3-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoate (CID 10457620) is tert-butyl 3-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoate.
What is the SMILES notation for tert-butyl 3-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoate?
The canonical SMILES for tert-butyl 3-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoate is COc1ccc(N(Cc2cccnc2)c2cccc(C(=O)OC(C)(C)C)c2)cc1OC1CCCC1.
What is the InChIKey of tert-butyl 3-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoate?
The InChIKey is AXZNPNQZVQZTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O4/c1-29(2,3)35-28(32)22-10-7-11-23(17-22)31(20-21-9-8-16-30-19-21)24-14-15-26(33-4)27(18-24)34-25-12-5-6-13-25/h7-11,14-19,25H,5-6,12-13,20H2,1-4H3.
What are the key properties of tert-butyl 3-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoate?
tert-butyl 3-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoate has a molecular weight of 474.60 g/mol, XLogP of 6.71, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoate is sourced from PubChem (CID 10457620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).