3,7-dimethyl-N-prop-2-ynyl-1-benzofuran-2-carboxamide

C14H13NO2 — CID 47366244

IUPAC3,7-dimethyl-N-prop-2-ynyl-1-benzofuran-2-carboxamide
SMILESC#CCNC(=O)c1oc2c(C)cccc2c1C
InChIInChI=1S/C14H13NO2/c1-4-8-15-14(16)13-10(3)11-7-5-6-9(2)12(11)17-13/h1,5-7H,8H2,2-3H3,(H,15,16)
InChIKeyAJGZNQBLVOSALF-UHFFFAOYSA-N
MW227.26 g/mol
LogP2.41
Rot. Bonds2

About 3,7-dimethyl-N-prop-2-ynyl-1-benzofuran-2-carboxamide

3,7-dimethyl-N-prop-2-ynyl-1-benzofuran-2-carboxamide (PubChem CID 47366244) has the molecular formula C14H13NO2 and a molecular weight of 227.26 g/mol. Its IUPAC name is 3,7-dimethyl-N-prop-2-ynyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3,7-dimethyl-N-prop-2-ynyl-1-benzofuran-2-carboxamide
PubChem CID47366244
Molecular FormulaC14H13NO2
Molecular Weight227.26 g/mol
Exact Mass227.09
IUPAC Name3,7-dimethyl-N-prop-2-ynyl-1-benzofuran-2-carboxamide
SMILESC#CCNC(=O)c1oc2c(C)cccc2c1C
InChIInChI=1S/C14H13NO2/c1-4-8-15-14(16)13-10(3)11-7-5-6-9(2)12(11)17-13/h1,5-7H,8H2,2-3H3,(H,15,16)
InChIKeyAJGZNQBLVOSALF-UHFFFAOYSA-N
XLogP2.41
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,7-dimethyl-N-[2-(methylamino)ethyl]-1-benzofuran-2-carboxamide;hydrochloride
CID 119504301
3,7-dimethyl-N-[2-(N-methylanilino)ethyl]-1-benzofuran-2-carboxamide
CID 55996601
2-[2-[(3,7-dimethyl-1-benzofuran-2-carbonyl)amino]ethylsulfanyl]acetic acid
CID 119242689
7-chloro-N-ethyl-3-methyl-1-benzofuran-2-carboxamide
CID 47100020
N'-benzoyl-3,7-dimethyl-1-benzofuran-2-carbohydrazide
CID 60564685
N-[[4-(methanesulfonamido)phenyl]methyl]-3,7-dimethyl-1-benzofuran-2-carboxamide
CID 51124817
N-[[4-(dimethoxymethyl)phenyl]methyl]-3,7-dimethyl-1-benzofuran-2-carboxamide
CID 122132125
N-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3,7-dimethyl-1-benzofuran-2-carboxamide
CID 111480979
(2R)-2-[(3,7-dimethyl-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 119244664
2,6-dimethyl-N-prop-2-ynylbenzamide
CID 103767922
2-[[(3,7-dimethyl-1-benzofuran-2-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 99606154
3,7-dimethyl-N-(2-pyrrolidin-3-ylethyl)-1-benzofuran-2-carboxamide;hydrochloride
CID 119538086

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-N-prop-2-ynyl-1-benzofuran-2-carboxamide?
The IUPAC name of 3,7-dimethyl-N-prop-2-ynyl-1-benzofuran-2-carboxamide (CID 47366244) is 3,7-dimethyl-N-prop-2-ynyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3,7-dimethyl-N-prop-2-ynyl-1-benzofuran-2-carboxamide?
The canonical SMILES for 3,7-dimethyl-N-prop-2-ynyl-1-benzofuran-2-carboxamide is C#CCNC(=O)c1oc2c(C)cccc2c1C.
What is the InChIKey of 3,7-dimethyl-N-prop-2-ynyl-1-benzofuran-2-carboxamide?
The InChIKey is AJGZNQBLVOSALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2/c1-4-8-15-14(16)13-10(3)11-7-5-6-9(2)12(11)17-13/h1,5-7H,8H2,2-3H3,(H,15,16).
What are the key properties of 3,7-dimethyl-N-prop-2-ynyl-1-benzofuran-2-carboxamide?
3,7-dimethyl-N-prop-2-ynyl-1-benzofuran-2-carboxamide has a molecular weight of 227.26 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-N-prop-2-ynyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 47366244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).