methyl 4-cyclobutyloxy-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate

C20H29NO4 — CID 175997171

IUPACmethyl 4-cyclobutyloxy-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate
SMILESCCN(c1c(OC2CCC2)ccc(C(=O)OC)c1C)C1CCOCC1
InChIInChI=1S/C20H29NO4/c1-4-21(15-10-12-24-13-11-15)19-14(2)17(20(22)23-3)8-9-18(19)25-16-6-5-7-16/h8-9,15-16H,4-7,10-13H2,1-3H3
InChIKeyINXUJFUTADQSEP-UHFFFAOYSA-N
MW347.45 g/mol
LogP3.72
Rot. Bonds6

About methyl 4-cyclobutyloxy-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate

methyl 4-cyclobutyloxy-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate (PubChem CID 175997171) has the molecular formula C20H29NO4 and a molecular weight of 347.45 g/mol. Its IUPAC name is methyl 4-cyclobutyloxy-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-cyclobutyloxy-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate
PubChem CID175997171
Molecular FormulaC20H29NO4
Molecular Weight347.45 g/mol
Exact Mass347.21
IUPAC Namemethyl 4-cyclobutyloxy-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate
SMILESCCN(c1c(OC2CCC2)ccc(C(=O)OC)c1C)C1CCOCC1
InChIInChI=1S/C20H29NO4/c1-4-21(15-10-12-24-13-11-15)19-14(2)17(20(22)23-3)8-9-18(19)25-16-6-5-7-16/h8-9,15-16H,4-7,10-13H2,1-3H3
InChIKeyINXUJFUTADQSEP-UHFFFAOYSA-N
XLogP3.72
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.45
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-cyclobutyloxy-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate?
The IUPAC name of methyl 4-cyclobutyloxy-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate (CID 175997171) is methyl 4-cyclobutyloxy-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate.
What is the SMILES notation for methyl 4-cyclobutyloxy-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate?
The canonical SMILES for methyl 4-cyclobutyloxy-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate is CCN(c1c(OC2CCC2)ccc(C(=O)OC)c1C)C1CCOCC1.
What is the InChIKey of methyl 4-cyclobutyloxy-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate?
The InChIKey is INXUJFUTADQSEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4/c1-4-21(15-10-12-24-13-11-15)19-14(2)17(20(22)23-3)8-9-18(19)25-16-6-5-7-16/h8-9,15-16H,4-7,10-13H2,1-3H3.
What are the key properties of methyl 4-cyclobutyloxy-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate?
methyl 4-cyclobutyloxy-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate has a molecular weight of 347.45 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyclobutyloxy-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate is sourced from PubChem (CID 175997171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).