3-[(dimethylamino)methyl]-N-[3-(methylamino)propyl]-1-benzofuran-2-carboxamide

C16H23N3O2 — CID 119432397

IUPAC3-[(dimethylamino)methyl]-N-[3-(methylamino)propyl]-1-benzofuran-2-carboxamide
SMILESCNCCCNC(=O)c1oc2ccccc2c1CN(C)C
InChIInChI=1S/C16H23N3O2/c1-17-9-6-10-18-16(20)15-13(11-19(2)3)12-7-4-5-8-14(12)21-15/h4-5,7-8,17H,6,9-11H2,1-3H3,(H,18,20)
InChIKeyWKXZCNNEZCKPOO-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.83
Rot. Bonds7

About 3-[(dimethylamino)methyl]-N-[3-(methylamino)propyl]-1-benzofuran-2-carboxamide

3-[(dimethylamino)methyl]-N-[3-(methylamino)propyl]-1-benzofuran-2-carboxamide (PubChem CID 119432397) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]-N-[3-(methylamino)propyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3-[(dimethylamino)methyl]-N-[3-(methylamino)propyl]-1-benzofuran-2-carboxamide
PubChem CID119432397
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name3-[(dimethylamino)methyl]-N-[3-(methylamino)propyl]-1-benzofuran-2-carboxamide
SMILESCNCCCNC(=O)c1oc2ccccc2c1CN(C)C
InChIInChI=1S/C16H23N3O2/c1-17-9-6-10-18-16(20)15-13(11-19(2)3)12-7-4-5-8-14(12)21-15/h4-5,7-8,17H,6,9-11H2,1-3H3,(H,18,20)
InChIKeyWKXZCNNEZCKPOO-UHFFFAOYSA-N
XLogP1.83
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(methylamino)propyl]-3-(phenoxymethyl)-1-benzofuran-2-carboxamide
CID 119430694
3-[(dimethylamino)methyl]-N-[2-[4-(hydroxycarbamoyl)phenoxy]ethyl]-1-benzofuran-2-carboxamide
CID 11749858
3-[(dimethylamino)methyl]-N-[2-[4-(hydroxycarbamoyl)phenoxy]ethyl]-1-benzofuran-2-carboxamide;methane
CID 159274996
3-[(dimethylamino)methyl]-N-(2-hydroxy-2-thiophen-3-ylethyl)-1-benzofuran-2-carboxamide
CID 71990827
3-[(dimethylamino)methyl]-N-[(4-hydroxythian-4-yl)methyl]-1-benzofuran-2-carboxamide
CID 111484704
3-[(dimethylamino)methyl]-N-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-1-benzofuran-2-carboxamide
CID 95932852
3-[(dimethylamino)methyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-benzofuran-2-carboxamide;dihydrochloride
CID 120948162
3-[(dimethylamino)methyl]-N-[(1,5-dimethylpyrrol-2-yl)methyl]-1-benzofuran-2-carboxamide
CID 71991550
N-[2-(2-carbamoyl-4-hydroxyphenoxy)ethyl]-3-[(dimethylamino)methyl]-1-benzofuran-2-carboxamide
CID 86600353
3-[(dimethylamino)methyl]-N-[2-[5-(hydroxycarbamoyl)cyclohepta-1,4,6-trien-1-yl]oxyethyl]-1-benzofuran-2-carboxamide
CID 167213495
3-[(dimethylamino)methyl]-N-(piperidin-3-ylmethyl)-1-benzofuran-2-carboxamide;dihydrochloride
CID 119462752
3-[(dimethylamino)methyl]-N-piperidin-3-yl-1-benzofuran-2-carboxamide
CID 119427274

Frequently Asked Questions

What is the IUPAC name of 3-[(dimethylamino)methyl]-N-[3-(methylamino)propyl]-1-benzofuran-2-carboxamide?
The IUPAC name of 3-[(dimethylamino)methyl]-N-[3-(methylamino)propyl]-1-benzofuran-2-carboxamide (CID 119432397) is 3-[(dimethylamino)methyl]-N-[3-(methylamino)propyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3-[(dimethylamino)methyl]-N-[3-(methylamino)propyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 3-[(dimethylamino)methyl]-N-[3-(methylamino)propyl]-1-benzofuran-2-carboxamide is CNCCCNC(=O)c1oc2ccccc2c1CN(C)C.
What is the InChIKey of 3-[(dimethylamino)methyl]-N-[3-(methylamino)propyl]-1-benzofuran-2-carboxamide?
The InChIKey is WKXZCNNEZCKPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-17-9-6-10-18-16(20)15-13(11-19(2)3)12-7-4-5-8-14(12)21-15/h4-5,7-8,17H,6,9-11H2,1-3H3,(H,18,20).
What are the key properties of 3-[(dimethylamino)methyl]-N-[3-(methylamino)propyl]-1-benzofuran-2-carboxamide?
3-[(dimethylamino)methyl]-N-[3-(methylamino)propyl]-1-benzofuran-2-carboxamide has a molecular weight of 289.38 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dimethylamino)methyl]-N-[3-(methylamino)propyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 119432397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).