[3-(methylamino)-3-oxopropyl] 5,6-dimethyl-1-benzofuran-2-carboxylate

C15H17NO4 — CID 86804105

IUPAC[3-(methylamino)-3-oxopropyl] 5,6-dimethyl-1-benzofuran-2-carboxylate
SMILESCNC(=O)CCOC(=O)c1cc2cc(C)c(C)cc2o1
InChIInChI=1S/C15H17NO4/c1-9-6-11-8-13(20-12(11)7-10(9)2)15(18)19-5-4-14(17)16-3/h6-8H,4-5H2,1-3H3,(H,16,17)
InChIKeyRVSMYKQVIKKLAF-UHFFFAOYSA-N
MW275.30 g/mol
LogP2.34
Rot. Bonds4

About [3-(methylamino)-3-oxopropyl] 5,6-dimethyl-1-benzofuran-2-carboxylate

[3-(methylamino)-3-oxopropyl] 5,6-dimethyl-1-benzofuran-2-carboxylate (PubChem CID 86804105) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is [3-(methylamino)-3-oxopropyl] 5,6-dimethyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[3-(methylamino)-3-oxopropyl] 5,6-dimethyl-1-benzofuran-2-carboxylate
PubChem CID86804105
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name[3-(methylamino)-3-oxopropyl] 5,6-dimethyl-1-benzofuran-2-carboxylate
SMILESCNC(=O)CCOC(=O)c1cc2cc(C)c(C)cc2o1
InChIInChI=1S/C15H17NO4/c1-9-6-11-8-13(20-12(11)7-10(9)2)15(18)19-5-4-14(17)16-3/h6-8H,4-5H2,1-3H3,(H,16,17)
InChIKeyRVSMYKQVIKKLAF-UHFFFAOYSA-N
XLogP2.34
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5,6-dimethyl-1-benzofuran-2-carboxylate
CID 23271204
[3-(methylamino)-3-oxopropyl] 3-bromo-5-methylbenzoate
CID 86815652
(4-methoxy-4-oxobutyl) 5-amino-1-benzofuran-2-carboxylate
CID 61323455
N-(3-hydroxybutyl)-5,6-dimethyl-1-benzofuran-2-carboxamide
CID 111470191
ethyl 6-fluoro-5-methoxy-1-benzofuran-2-carboxylate
CID 134180527
2-[(5,6-dimethyl-1-benzofuran-2-carbonyl)-(2-methoxyethyl)amino]acetic acid
CID 119189822
N-(1-amino-2,3-dimethylbutan-2-yl)-5,6-dimethyl-1-benzofuran-2-carboxamide;hydrochloride
CID 119605826
[3-(methylamino)-3-oxopropyl] 5-amino-2-methoxybenzoate
CID 55060431
2-[(5,6-dimethyl-1-benzofuran-2-carbonyl)amino]butanoic acid
CID 119224238
2-[(5,6-dimethyl-1-benzofuran-2-carbonyl)amino]-2-methylbutanoic acid
CID 119199838
[3-(methylamino)-3-oxopropyl] 4,5-dichloro-1H-pyrrole-2-carboxylate
CID 71978770
[3-(methylamino)-3-oxopropyl] 5-amino-2-chlorobenzoate
CID 62326124

Frequently Asked Questions

What is the IUPAC name of [3-(methylamino)-3-oxopropyl] 5,6-dimethyl-1-benzofuran-2-carboxylate?
The IUPAC name of [3-(methylamino)-3-oxopropyl] 5,6-dimethyl-1-benzofuran-2-carboxylate (CID 86804105) is [3-(methylamino)-3-oxopropyl] 5,6-dimethyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [3-(methylamino)-3-oxopropyl] 5,6-dimethyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [3-(methylamino)-3-oxopropyl] 5,6-dimethyl-1-benzofuran-2-carboxylate is CNC(=O)CCOC(=O)c1cc2cc(C)c(C)cc2o1.
What is the InChIKey of [3-(methylamino)-3-oxopropyl] 5,6-dimethyl-1-benzofuran-2-carboxylate?
The InChIKey is RVSMYKQVIKKLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-9-6-11-8-13(20-12(11)7-10(9)2)15(18)19-5-4-14(17)16-3/h6-8H,4-5H2,1-3H3,(H,16,17).
What are the key properties of [3-(methylamino)-3-oxopropyl] 5,6-dimethyl-1-benzofuran-2-carboxylate?
[3-(methylamino)-3-oxopropyl] 5,6-dimethyl-1-benzofuran-2-carboxylate has a molecular weight of 275.30 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methylamino)-3-oxopropyl] 5,6-dimethyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 86804105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).