methyl 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[3-(morpholine-4-carbonyl)cyclobutyl]oxybenzoate

C25H36N2O6 — CID 146351654

IUPACmethyl 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[3-(morpholine-4-carbonyl)cyclobutyl]oxybenzoate
SMILESCCN(c1cc(OC2CC(C(=O)N3CCOCC3)C2)cc(C(=O)OC)c1C)C1CCOCC1
InChIInChI=1S/C25H36N2O6/c1-4-27(19-5-9-31-10-6-19)23-16-21(15-22(17(23)2)25(29)30-3)33-20-13-18(14-20)24(28)26-7-11-32-12-8-26/h15-16,18-20H,4-14H2,1-3H3
InChIKeyVLSGEGBLKKXFDR-UHFFFAOYSA-N
MW460.57 g/mol
LogP2.80
Rot. Bonds7

About methyl 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[3-(morpholine-4-carbonyl)cyclobutyl]oxybenzoate

methyl 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[3-(morpholine-4-carbonyl)cyclobutyl]oxybenzoate (PubChem CID 146351654) has the molecular formula C25H36N2O6 and a molecular weight of 460.57 g/mol. Its IUPAC name is methyl 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[3-(morpholine-4-carbonyl)cyclobutyl]oxybenzoate.

Molecular Properties

Compound Namemethyl 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[3-(morpholine-4-carbonyl)cyclobutyl]oxybenzoate
PubChem CID146351654
Molecular FormulaC25H36N2O6
Molecular Weight460.57 g/mol
Exact Mass460.26
IUPAC Namemethyl 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[3-(morpholine-4-carbonyl)cyclobutyl]oxybenzoate
SMILESCCN(c1cc(OC2CC(C(=O)N3CCOCC3)C2)cc(C(=O)OC)c1C)C1CCOCC1
InChIInChI=1S/C25H36N2O6/c1-4-27(19-5-9-31-10-6-19)23-16-21(15-22(17(23)2)25(29)30-3)33-20-13-18(14-20)24(28)26-7-11-32-12-8-26/h15-16,18-20H,4-14H2,1-3H3
InChIKeyVLSGEGBLKKXFDR-UHFFFAOYSA-N
XLogP2.80
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[3-(morpholine-4-carbonyl)cyclobutyl]oxybenzoate?
The IUPAC name of methyl 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[3-(morpholine-4-carbonyl)cyclobutyl]oxybenzoate (CID 146351654) is methyl 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[3-(morpholine-4-carbonyl)cyclobutyl]oxybenzoate.
What is the SMILES notation for methyl 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[3-(morpholine-4-carbonyl)cyclobutyl]oxybenzoate?
The canonical SMILES for methyl 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[3-(morpholine-4-carbonyl)cyclobutyl]oxybenzoate is CCN(c1cc(OC2CC(C(=O)N3CCOCC3)C2)cc(C(=O)OC)c1C)C1CCOCC1.
What is the InChIKey of methyl 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[3-(morpholine-4-carbonyl)cyclobutyl]oxybenzoate?
The InChIKey is VLSGEGBLKKXFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O6/c1-4-27(19-5-9-31-10-6-19)23-16-21(15-22(17(23)2)25(29)30-3)33-20-13-18(14-20)24(28)26-7-11-32-12-8-26/h15-16,18-20H,4-14H2,1-3H3.
What are the key properties of methyl 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[3-(morpholine-4-carbonyl)cyclobutyl]oxybenzoate?
methyl 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[3-(morpholine-4-carbonyl)cyclobutyl]oxybenzoate has a molecular weight of 460.57 g/mol, XLogP of 2.80, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[3-(morpholine-4-carbonyl)cyclobutyl]oxybenzoate is sourced from PubChem (CID 146351654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).