3-(dimethylamino)propyl 6-methoxy-1-benzofuran-2-carboxylate

C15H19NO4 — CID 71578092

IUPAC3-(dimethylamino)propyl 6-methoxy-1-benzofuran-2-carboxylate
SMILESCOc1ccc2cc(C(=O)OCCCN(C)C)oc2c1
InChIInChI=1S/C15H19NO4/c1-16(2)7-4-8-19-15(17)14-9-11-5-6-12(18-3)10-13(11)20-14/h5-6,9-10H,4,7-8H2,1-3H3
InChIKeyKNZIAXXFZOSHPO-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.55
Rot. Bonds6

About 3-(dimethylamino)propyl 6-methoxy-1-benzofuran-2-carboxylate

3-(dimethylamino)propyl 6-methoxy-1-benzofuran-2-carboxylate (PubChem CID 71578092) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 3-(dimethylamino)propyl 6-methoxy-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name3-(dimethylamino)propyl 6-methoxy-1-benzofuran-2-carboxylate
PubChem CID71578092
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name3-(dimethylamino)propyl 6-methoxy-1-benzofuran-2-carboxylate
SMILESCOc1ccc2cc(C(=O)OCCCN(C)C)oc2c1
InChIInChI=1S/C15H19NO4/c1-16(2)7-4-8-19-15(17)14-9-11-5-6-12(18-3)10-13(11)20-14/h5-6,9-10H,4,7-8H2,1-3H3
InChIKeyKNZIAXXFZOSHPO-UHFFFAOYSA-N
XLogP2.55
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Peucedanin
CID 8616
6-Methoxy-3-methyl-1-benzofuran-2-carboxylic acid
CID 609890
Ethyl 4-hydroxy-3-methyl-1-benzofuran-2-carboxylate
CID 748649
Ethyl 4-[2-hydroxy-3-(isopropylamino)propoxy]-3-methyl-1-benzofuran-2-carboxylate
CID 489104
3-Methoxybenzyl 3-Methyl-4-(Piperidin-4-Yloxy)-1-Benzofuran-2-Carboxylate
CID 60210957
Ethyl 4-(acetyloxy)-3-methyl-1-benzofuran-2-carboxylate
CID 790878
6-Methoxy-1-benzofuran-2-carboxylic acid
CID 918863
Ethyl 4-({(2s)-2-Hydroxy-3-[(1-Methylethyl)amino]propyl}oxy)-3-Methyl-1-Benzofuran-2-Carboxylate
CID 913103
(Z)-2-((2-(2,4-dimethoxybenzylidene)-3-oxo-2,3-dihydrobenzofuran-6-yl)oxy)acetic acid
CID 1783288
Methyl 5-{[(4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy]methyl}-2-furoate
CID 2055778
11-[3-(Dimethylamino)propoxy]-4-methyl-[1]benzofuro[3,2-g]chromen-2-one
CID 10043528
11-[3-(Dimethylamino)propoxy]-4-methyl-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-2-one
CID 10043762

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)propyl 6-methoxy-1-benzofuran-2-carboxylate?
The IUPAC name of 3-(dimethylamino)propyl 6-methoxy-1-benzofuran-2-carboxylate (CID 71578092) is 3-(dimethylamino)propyl 6-methoxy-1-benzofuran-2-carboxylate.
What is the SMILES notation for 3-(dimethylamino)propyl 6-methoxy-1-benzofuran-2-carboxylate?
The canonical SMILES for 3-(dimethylamino)propyl 6-methoxy-1-benzofuran-2-carboxylate is COc1ccc2cc(C(=O)OCCCN(C)C)oc2c1.
What is the InChIKey of 3-(dimethylamino)propyl 6-methoxy-1-benzofuran-2-carboxylate?
The InChIKey is KNZIAXXFZOSHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-16(2)7-4-8-19-15(17)14-9-11-5-6-12(18-3)10-13(11)20-14/h5-6,9-10H,4,7-8H2,1-3H3.
What are the key properties of 3-(dimethylamino)propyl 6-methoxy-1-benzofuran-2-carboxylate?
3-(dimethylamino)propyl 6-methoxy-1-benzofuran-2-carboxylate has a molecular weight of 277.32 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)propyl 6-methoxy-1-benzofuran-2-carboxylate is sourced from PubChem (CID 71578092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).