3,6,6-trimethyl-N-(3-morpholin-4-ium-4-ylpropyl)-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide

C19H29N2O4+ — CID 7372164

IUPAC3,6,6-trimethyl-N-(3-morpholin-4-ium-4-ylpropyl)-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCCC[NH+]2CCOCC2)oc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C19H28N2O4/c1-13-16-14(22)11-19(2,3)12-15(16)25-17(13)18(23)20-5-4-6-21-7-9-24-10-8-21/h4-12H2,1-3H3,(H,20,23)/p+1
InChIKeyKCAFFBUYTONTGI-UHFFFAOYSA-O
MW349.45 g/mol
LogP0.78
Rot. Bonds5

About 3,6,6-trimethyl-N-(3-morpholin-4-ium-4-ylpropyl)-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide

3,6,6-trimethyl-N-(3-morpholin-4-ium-4-ylpropyl)-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide (PubChem CID 7372164) has the molecular formula C19H29N2O4+ and a molecular weight of 349.45 g/mol. Its IUPAC name is 3,6,6-trimethyl-N-(3-morpholin-4-ium-4-ylpropyl)-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3,6,6-trimethyl-N-(3-morpholin-4-ium-4-ylpropyl)-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
PubChem CID7372164
Molecular FormulaC19H29N2O4+
Molecular Weight349.45 g/mol
Exact Mass349.21
IUPAC Name3,6,6-trimethyl-N-(3-morpholin-4-ium-4-ylpropyl)-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCCC[NH+]2CCOCC2)oc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C19H28N2O4/c1-13-16-14(22)11-19(2,3)12-15(16)25-17(13)18(23)20-5-4-6-21-7-9-24-10-8-21/h4-12H2,1-3H3,(H,20,23)/p+1
InChIKeyKCAFFBUYTONTGI-UHFFFAOYSA-O
XLogP0.78
TPSA72.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3,6,6-trimethyl-N-(3-morpholin-4-ium-4-ylpropyl)-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carbonyl)amino]hexanoic acid
CID 75417868
3,6,6-trimethyl-4-oxo-N-[2-(pyrimidin-2-ylamino)ethyl]-5,7-dihydro-1-benzofuran-2-carboxamide
CID 51087082
N-[2-(cyclohexen-1-yl)ethyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 19245313
N-(3-ethyl-2-hydroxypentyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 111115986
3,6,6-trimethyl-4-oxo-N-phenyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 972766
3,6,6-trimethyl-4-oxo-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-5,7-dihydro-1-benzofuran-2-carboxamide
CID 71934137
N-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 86823748
5-methyl-N-(3-morpholin-4-ium-4-ylpropyl)furan-2-carboxamide
CID 7028281
N-(2,4-dioxoimidazolidin-1-yl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 47047939
N-(2-hydroxyphenyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 51116101
N-[[4-(furan-2-carbonylamino)phenyl]methyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 55775998
N-(1,3-benzodioxol-5-ylmethyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 2979618

Frequently Asked Questions

What is the IUPAC name of 3,6,6-trimethyl-N-(3-morpholin-4-ium-4-ylpropyl)-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of 3,6,6-trimethyl-N-(3-morpholin-4-ium-4-ylpropyl)-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide (CID 7372164) is 3,6,6-trimethyl-N-(3-morpholin-4-ium-4-ylpropyl)-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3,6,6-trimethyl-N-(3-morpholin-4-ium-4-ylpropyl)-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for 3,6,6-trimethyl-N-(3-morpholin-4-ium-4-ylpropyl)-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide is Cc1c(C(=O)NCCC[NH+]2CCOCC2)oc2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 3,6,6-trimethyl-N-(3-morpholin-4-ium-4-ylpropyl)-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is KCAFFBUYTONTGI-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H28N2O4/c1-13-16-14(22)11-19(2,3)12-15(16)25-17(13)18(23)20-5-4-6-21-7-9-24-10-8-21/h4-12H2,1-3H3,(H,20,23)/p+1.
What are the key properties of 3,6,6-trimethyl-N-(3-morpholin-4-ium-4-ylpropyl)-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
3,6,6-trimethyl-N-(3-morpholin-4-ium-4-ylpropyl)-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 349.45 g/mol, XLogP of 0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,6-trimethyl-N-(3-morpholin-4-ium-4-ylpropyl)-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 7372164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).