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

C27H32N2O4 — CID 91096084

IUPACtert-butyl 3-[4-methoxy-3-propoxy-N-(pyridin-3-ylmethyl)anilino]benzoate
SMILESCCCOc1cc(N(Cc2cccnc2)c2cccc(C(=O)OC(C)(C)C)c2)ccc1OC
InChIInChI=1S/C27H32N2O4/c1-6-15-32-25-17-23(12-13-24(25)31-5)29(19-20-9-8-14-28-18-20)22-11-7-10-21(16-22)26(30)33-27(2,3)4/h7-14,16-18H,6,15,19H2,1-5H3
InChIKeyCLKWPEJPEUWKMZ-UHFFFAOYSA-N
MW448.56 g/mol
LogP6.17
Rot. Bonds9

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

tert-butyl 3-[4-methoxy-3-propoxy-N-(pyridin-3-ylmethyl)anilino]benzoate (PubChem CID 91096084) has the molecular formula C27H32N2O4 and a molecular weight of 448.56 g/mol. Its IUPAC name is tert-butyl 3-[4-methoxy-3-propoxy-N-(pyridin-3-ylmethyl)anilino]benzoate.

Molecular Properties

Compound Nametert-butyl 3-[4-methoxy-3-propoxy-N-(pyridin-3-ylmethyl)anilino]benzoate
PubChem CID91096084
Molecular FormulaC27H32N2O4
Molecular Weight448.56 g/mol
Exact Mass448.24
IUPAC Nametert-butyl 3-[4-methoxy-3-propoxy-N-(pyridin-3-ylmethyl)anilino]benzoate
SMILESCCCOc1cc(N(Cc2cccnc2)c2cccc(C(=O)OC(C)(C)C)c2)ccc1OC
InChIInChI=1S/C27H32N2O4/c1-6-15-32-25-17-23(12-13-24(25)31-5)29(19-20-9-8-14-28-18-20)22-11-7-10-21(16-22)26(30)33-27(2,3)4/h7-14,16-18H,6,15,19H2,1-5H3
InChIKeyCLKWPEJPEUWKMZ-UHFFFAOYSA-N
XLogP6.17
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.56
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[4-methoxy-3-propoxy-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 3-[4-(difluoromethoxy)-3-fluoro-N-(pyridin-3-ylmethyl)anilino]benzoate
CID 90710548
tert-butyl 4-[3-cyclohexyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoate
CID 91138588
[(2R)-1,2-dihydroxypropan-2-yl] 3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]benzoate
CID 68572631
4-[4-ethoxy-3-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid
CID 59179014
3-[3,4-dimethoxy-N-(2-pyridin-3-ylethyl)anilino]benzoic acid
CID 68522894
4-[3-(cyclopropylmethoxy)-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid
CID 10158101
tert-butyl 3-[[5-(difluoromethoxy)-6-propan-2-yloxy-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoate
CID 91200726
tert-butyl 3-[3-methoxy-N-(1,3-thiazol-5-ylmethyl)anilino]benzoate
CID 141121078
4-[3-(difluoromethoxy)-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid
CID 59178994
3-[2-(4-chlorophenoxy)ethoxy]-4-methoxy-N-phenyl-N-(pyridin-3-ylmethyl)aniline
CID 10298288
3-[2-ethoxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid
CID 68951266

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-methoxy-3-propoxy-N-(pyridin-3-ylmethyl)anilino]benzoate?
The IUPAC name of tert-butyl 3-[4-methoxy-3-propoxy-N-(pyridin-3-ylmethyl)anilino]benzoate (CID 91096084) is tert-butyl 3-[4-methoxy-3-propoxy-N-(pyridin-3-ylmethyl)anilino]benzoate.
What is the SMILES notation for tert-butyl 3-[4-methoxy-3-propoxy-N-(pyridin-3-ylmethyl)anilino]benzoate?
The canonical SMILES for tert-butyl 3-[4-methoxy-3-propoxy-N-(pyridin-3-ylmethyl)anilino]benzoate is CCCOc1cc(N(Cc2cccnc2)c2cccc(C(=O)OC(C)(C)C)c2)ccc1OC.
What is the InChIKey of tert-butyl 3-[4-methoxy-3-propoxy-N-(pyridin-3-ylmethyl)anilino]benzoate?
The InChIKey is CLKWPEJPEUWKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O4/c1-6-15-32-25-17-23(12-13-24(25)31-5)29(19-20-9-8-14-28-18-20)22-11-7-10-21(16-22)26(30)33-27(2,3)4/h7-14,16-18H,6,15,19H2,1-5H3.
What are the key properties of tert-butyl 3-[4-methoxy-3-propoxy-N-(pyridin-3-ylmethyl)anilino]benzoate?
tert-butyl 3-[4-methoxy-3-propoxy-N-(pyridin-3-ylmethyl)anilino]benzoate has a molecular weight of 448.56 g/mol, XLogP of 6.17, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-methoxy-3-propoxy-N-(pyridin-3-ylmethyl)anilino]benzoate is sourced from PubChem (CID 91096084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).