methyl 5-(1-tert-butylazetidin-3-yl)-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate

C23H36N2O3 — CID 70874080

IUPACmethyl 5-(1-tert-butylazetidin-3-yl)-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate
SMILESCCN(c1cc(C2CN(C(C)(C)C)C2)cc(C(=O)OC)c1C)C1CCOCC1
InChIInChI=1S/C23H36N2O3/c1-7-25(19-8-10-28-11-9-19)21-13-17(12-20(16(21)2)22(26)27-6)18-14-24(15-18)23(3,4)5/h12-13,18-19H,7-11,14-15H2,1-6H3
InChIKeyQZVXUBDWXLCRNV-UHFFFAOYSA-N
MW388.55 g/mol
LogP3.98
Rot. Bonds5

About methyl 5-(1-tert-butylazetidin-3-yl)-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate

methyl 5-(1-tert-butylazetidin-3-yl)-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate (PubChem CID 70874080) has the molecular formula C23H36N2O3 and a molecular weight of 388.55 g/mol. Its IUPAC name is methyl 5-(1-tert-butylazetidin-3-yl)-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-(1-tert-butylazetidin-3-yl)-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate
PubChem CID70874080
Molecular FormulaC23H36N2O3
Molecular Weight388.55 g/mol
Exact Mass388.27
IUPAC Namemethyl 5-(1-tert-butylazetidin-3-yl)-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate
SMILESCCN(c1cc(C2CN(C(C)(C)C)C2)cc(C(=O)OC)c1C)C1CCOCC1
InChIInChI=1S/C23H36N2O3/c1-7-25(19-8-10-28-11-9-19)21-13-17(12-20(16(21)2)22(26)27-6)18-14-24(15-18)23(3,4)5/h12-13,18-19H,7-11,14-15H2,1-6H3
InChIKeyQZVXUBDWXLCRNV-UHFFFAOYSA-N
XLogP3.98
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.55
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(1-tert-butylazetidin-3-yl)-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate?
The IUPAC name of methyl 5-(1-tert-butylazetidin-3-yl)-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate (CID 70874080) is methyl 5-(1-tert-butylazetidin-3-yl)-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate.
What is the SMILES notation for methyl 5-(1-tert-butylazetidin-3-yl)-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate?
The canonical SMILES for methyl 5-(1-tert-butylazetidin-3-yl)-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate is CCN(c1cc(C2CN(C(C)(C)C)C2)cc(C(=O)OC)c1C)C1CCOCC1.
What is the InChIKey of methyl 5-(1-tert-butylazetidin-3-yl)-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate?
The InChIKey is QZVXUBDWXLCRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O3/c1-7-25(19-8-10-28-11-9-19)21-13-17(12-20(16(21)2)22(26)27-6)18-14-24(15-18)23(3,4)5/h12-13,18-19H,7-11,14-15H2,1-6H3.
What are the key properties of methyl 5-(1-tert-butylazetidin-3-yl)-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate?
methyl 5-(1-tert-butylazetidin-3-yl)-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate has a molecular weight of 388.55 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(1-tert-butylazetidin-3-yl)-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate is sourced from PubChem (CID 70874080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).