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

C30H36N2O4 — CID 91138588

IUPACtert-butyl 4-[3-cyclohexyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoate
SMILESCOc1ccc(N(Cc2cccnc2)c2ccc(C(=O)OC(C)(C)C)cc2)cc1OC1CCCCC1
InChIInChI=1S/C30H36N2O4/c1-30(2,3)36-29(33)23-12-14-24(15-13-23)32(21-22-9-8-18-31-20-22)25-16-17-27(34-4)28(19-25)35-26-10-6-5-7-11-26/h8-9,12-20,26H,5-7,10-11,21H2,1-4H3
InChIKeyQYCRXLPUXBTXJD-UHFFFAOYSA-N
MW488.63 g/mol
LogP7.10
Rot. Bonds8

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

tert-butyl 4-[3-cyclohexyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoate (PubChem CID 91138588) has the molecular formula C30H36N2O4 and a molecular weight of 488.63 g/mol. Its IUPAC name is tert-butyl 4-[3-cyclohexyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[3-cyclohexyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoate
PubChem CID91138588
Molecular FormulaC30H36N2O4
Molecular Weight488.63 g/mol
Exact Mass488.27
IUPAC Nametert-butyl 4-[3-cyclohexyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoate
SMILESCOc1ccc(N(Cc2cccnc2)c2ccc(C(=O)OC(C)(C)C)cc2)cc1OC1CCCCC1
InChIInChI=1S/C30H36N2O4/c1-30(2,3)36-29(33)23-12-14-24(15-13-23)32(21-22-9-8-18-31-20-22)25-16-17-27(34-4)28(19-25)35-26-10-6-5-7-11-26/h8-9,12-20,26H,5-7,10-11,21H2,1-4H3
InChIKeyQYCRXLPUXBTXJD-UHFFFAOYSA-N
XLogP7.10
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.63
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

tert-butyl 3-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoate
CID 10457620
tert-butyl 4-[5-cyclopentyloxy-2-fluoro-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoate
CID 91275164
3-cyclopentyloxy-4-methoxy-N-[4-(oxolan-2-yloxy)phenyl]-N-(pyridin-3-ylmethyl)aniline
CID 22747709
[4-[3-cyclopentyloxy-4-methoxy-N-(pyrimidin-5-ylmethyl)anilino]benzoyl] 4-[3-cyclopentyloxy-4-methoxy-N-(pyridazin-3-ylmethyl)anilino]benzoate
CID 87483289
N-(3-cyclopentyloxy-4-methoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazin-2-amine
CID 22747548
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
tert-butyl 4-[3-cyclopropyloxy-4-(difluoromethoxy)-N-(pyrimidin-5-ylmethyl)anilino]benzoate
CID 68548871
(2R)-3-[4-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]phenoxy]propane-1,2-diol
CID 44603330
tert-butyl 3-[4-methoxy-3-propoxy-N-(pyridin-3-ylmethyl)anilino]benzoate
CID 91096084
3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxy-N-phenyl-N-(pyridin-3-ylmethyl)aniline
CID 22747558
3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)-N-[4-(3-pyridin-4-ylpropoxy)phenyl]aniline
CID 10279152

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-cyclohexyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoate?
The IUPAC name of tert-butyl 4-[3-cyclohexyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoate (CID 91138588) is tert-butyl 4-[3-cyclohexyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoate.
What is the SMILES notation for tert-butyl 4-[3-cyclohexyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoate?
The canonical SMILES for tert-butyl 4-[3-cyclohexyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoate is COc1ccc(N(Cc2cccnc2)c2ccc(C(=O)OC(C)(C)C)cc2)cc1OC1CCCCC1.
What is the InChIKey of tert-butyl 4-[3-cyclohexyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoate?
The InChIKey is QYCRXLPUXBTXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O4/c1-30(2,3)36-29(33)23-12-14-24(15-13-23)32(21-22-9-8-18-31-20-22)25-16-17-27(34-4)28(19-25)35-26-10-6-5-7-11-26/h8-9,12-20,26H,5-7,10-11,21H2,1-4H3.
What are the key properties of tert-butyl 4-[3-cyclohexyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoate?
tert-butyl 4-[3-cyclohexyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoate has a molecular weight of 488.63 g/mol, XLogP of 7.10, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-cyclohexyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoate is sourced from PubChem (CID 91138588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).