N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-1-benzofuran-2-carboxamide

C21H18N2O3 — CID 90550119

IUPACN-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-1-benzofuran-2-carboxamide
SMILESCN(C)C(=O)c1ccc(C#CCNC(=O)c2cc3ccccc3o2)cc1
InChIInChI=1S/C21H18N2O3/c1-23(2)21(25)16-11-9-15(10-12-16)6-5-13-22-20(24)19-14-17-7-3-4-8-18(17)26-19/h3-4,7-12,14H,13H2,1-2H3,(H,22,24)
InChIKeyJBAQNRBUGWVXBZ-UHFFFAOYSA-N
MW346.39 g/mol
LogP2.92
Rot. Bonds3

About N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-1-benzofuran-2-carboxamide

N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-1-benzofuran-2-carboxamide (PubChem CID 90550119) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-1-benzofuran-2-carboxamide
PubChem CID90550119
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC NameN-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-1-benzofuran-2-carboxamide
SMILESCN(C)C(=O)c1ccc(C#CCNC(=O)c2cc3ccccc3o2)cc1
InChIInChI=1S/C21H18N2O3/c1-23(2)21(25)16-11-9-15(10-12-16)6-5-13-22-20(24)19-14-17-7-3-4-8-18(17)26-19/h3-4,7-12,14H,13H2,1-2H3,(H,22,24)
InChIKeyJBAQNRBUGWVXBZ-UHFFFAOYSA-N
XLogP2.92
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-prop-2-ynyl-1-benzofuran-2-carboxamide
CID 60646228
N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-2-methylimidazo[1,2-a]pyridine-3-carboxamide
CID 90550161
N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-2-(trifluoromethyl)benzamide
CID 90550064
N-[(4-acetylphenyl)methyl]-1-benzofuran-2-carboxamide
CID 20677387
N,N-dimethyl-4-[3-[(2-phenoxyacetyl)amino]prop-1-ynyl]benzamide
CID 90550076
N-[2-[(4-methoxybenzoyl)amino]ethyl]-1-benzofuran-2-carboxamide
CID 71480807
4-[3-[(2-indol-1-ylacetyl)amino]prop-1-ynyl]-N,N-dimethylbenzamide
CID 90549934
N-(2-chloropropyl)-1-benzofuran-2-carboxamide
CID 114296217
N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-1-benzofuran-2-carboxamide
CID 103839648
N-(1-benzofuran-2-ylmethyl)-1-benzofuran-2-carboxamide
CID 86994462
4-[3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]prop-1-ynyl]-N,N-dimethylbenzamide
CID 90550095
N-[2-(propan-2-ylamino)ethyl]-1-benzofuran-2-carboxamide
CID 62659751

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-1-benzofuran-2-carboxamide (CID 90550119) is N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-1-benzofuran-2-carboxamide is CN(C)C(=O)c1ccc(C#CCNC(=O)c2cc3ccccc3o2)cc1.
What is the InChIKey of N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-1-benzofuran-2-carboxamide?
The InChIKey is JBAQNRBUGWVXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3/c1-23(2)21(25)16-11-9-15(10-12-16)6-5-13-22-20(24)19-14-17-7-3-4-8-18(17)26-19/h3-4,7-12,14H,13H2,1-2H3,(H,22,24).
What are the key properties of N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-1-benzofuran-2-carboxamide?
N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-1-benzofuran-2-carboxamide has a molecular weight of 346.39 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 90550119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).