methyl 2-[butyl(methyl)amino]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxylate

C16H24N2O3 — CID 135210429

IUPACmethyl 2-[butyl(methyl)amino]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxylate
SMILESCCCCN(C)c1cc(C(=O)OC)c2c(n1)CCOCC2
InChIInChI=1S/C16H24N2O3/c1-4-5-8-18(2)15-11-13(16(19)20-3)12-6-9-21-10-7-14(12)17-15/h11H,4-10H2,1-3H3
InChIKeyDJMPYZBLCFJIRP-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.22
Rot. Bonds5

About methyl 2-[butyl(methyl)amino]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxylate

methyl 2-[butyl(methyl)amino]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxylate (PubChem CID 135210429) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is methyl 2-[butyl(methyl)amino]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[butyl(methyl)amino]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxylate
PubChem CID135210429
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Namemethyl 2-[butyl(methyl)amino]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxylate
SMILESCCCCN(C)c1cc(C(=O)OC)c2c(n1)CCOCC2
InChIInChI=1S/C16H24N2O3/c1-4-5-8-18(2)15-11-13(16(19)20-3)12-6-9-21-10-7-14(12)17-15/h11H,4-10H2,1-3H3
InChIKeyDJMPYZBLCFJIRP-UHFFFAOYSA-N
XLogP2.22
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[butyl(methyl)amino]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxylate with MolForge

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Related Compounds

methyl 2-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxylate
CID 126609728
[6-[butyl(methyl)amino]-2-methylpyrimidin-4-yl]-morpholin-4-ylmethanone
CID 109365564
N-[6-[butyl(methyl)amino]pyridazin-3-yl]oxane-4-carboxamide
CID 113044823
methyl 2-amino-6,7-dihydro-5H-cyclopenta[b]pyridine-4-carboxylate
CID 89272080
methyl 2-chloro-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carboxylate
CID 131536994
methyl 3-[[4-[butyl(methyl)amino]pyrimidin-2-yl]amino]benzoate
CID 112900626
methyl 5-amino-2-[butyl(ethyl)amino]pyridine-4-carboxylate
CID 114089987
methyl 4-[(4-methoxy-4-oxobutyl)-methylamino]-6-methylpyrimidine-2-carboxylate
CID 66286542
methyl 4-[3-aminopropyl(methyl)amino]-6-methylpyrimidine-2-carboxylate
CID 113285814
6-[butyl(methyl)amino]-N-[(4-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 109370437
6-[butyl(methyl)amino]-2-methyl-N-(2-morpholin-4-ylphenyl)pyrimidine-4-carboxamide
CID 112846986
5-[butyl(methyl)amino]-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide
CID 109229497

Frequently Asked Questions

What is the IUPAC name of methyl 2-[butyl(methyl)amino]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxylate?
The IUPAC name of methyl 2-[butyl(methyl)amino]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxylate (CID 135210429) is methyl 2-[butyl(methyl)amino]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[butyl(methyl)amino]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-[butyl(methyl)amino]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxylate is CCCCN(C)c1cc(C(=O)OC)c2c(n1)CCOCC2.
What is the InChIKey of methyl 2-[butyl(methyl)amino]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxylate?
The InChIKey is DJMPYZBLCFJIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-4-5-8-18(2)15-11-13(16(19)20-3)12-6-9-21-10-7-14(12)17-15/h11H,4-10H2,1-3H3.
What are the key properties of methyl 2-[butyl(methyl)amino]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxylate?
methyl 2-[butyl(methyl)amino]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxylate has a molecular weight of 292.38 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[butyl(methyl)amino]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxylate is sourced from PubChem (CID 135210429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).