3-(dimethylamino)-N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]benzamide

C23H26N2O3 — CID 90578605

IUPAC3-(dimethylamino)-N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]benzamide
SMILESCN(C)c1cccc(C(=O)NCC#CCOc2cccc3c2OC(C)(C)C3)c1
InChIInChI=1S/C23H26N2O3/c1-23(2)16-18-10-8-12-20(21(18)28-23)27-14-6-5-13-24-22(26)17-9-7-11-19(15-17)25(3)4/h7-12,15H,13-14,16H2,1-4H3,(H,24,26)
InChIKeyMKRCCALBIVSNHY-UHFFFAOYSA-N
MW378.47 g/mol
LogP3.28
Rot. Bonds5

About 3-(dimethylamino)-N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]benzamide

3-(dimethylamino)-N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]benzamide (PubChem CID 90578605) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is 3-(dimethylamino)-N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]benzamide.

Molecular Properties

Compound Name3-(dimethylamino)-N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]benzamide
PubChem CID90578605
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name3-(dimethylamino)-N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]benzamide
SMILESCN(C)c1cccc(C(=O)NCC#CCOc2cccc3c2OC(C)(C)C3)c1
InChIInChI=1S/C23H26N2O3/c1-23(2)16-18-10-8-12-20(21(18)28-23)27-14-6-5-13-24-22(26)17-9-7-11-19(15-17)25(3)4/h7-12,15H,13-14,16H2,1-4H3,(H,24,26)
InChIKeyMKRCCALBIVSNHY-UHFFFAOYSA-N
XLogP3.28
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]furan-3-carboxamide
CID 90578636
N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-1,3-benzothiazole-6-carboxamide
CID 90578398
5-bromo-N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]furan-2-carboxamide
CID 90578545
N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-4-methylthiophene-2-carboxamide
CID 90578620
2-(4-chlorophenyl)-N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]acetamide
CID 90578530
N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-2-(4-methoxyphenyl)acetamide
CID 90578526
2-[4-[[3-(dimethylamino)benzoyl]amino]but-2-ynoxy]benzamide
CID 90580556
N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-4-morpholin-4-ylsulfonylbenzamide
CID 90578543
N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-2-(2-methylphenoxy)acetamide
CID 90578518
3-cyano-N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]benzamide
CID 31825043
1-[(3,4-dimethoxyphenyl)methyl]-3-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]urea
CID 90578664
3-cyclohexyl-N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]propanamide
CID 90578437

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]benzamide?
The IUPAC name of 3-(dimethylamino)-N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]benzamide (CID 90578605) is 3-(dimethylamino)-N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]benzamide.
What is the SMILES notation for 3-(dimethylamino)-N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]benzamide?
The canonical SMILES for 3-(dimethylamino)-N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]benzamide is CN(C)c1cccc(C(=O)NCC#CCOc2cccc3c2OC(C)(C)C3)c1.
What is the InChIKey of 3-(dimethylamino)-N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]benzamide?
The InChIKey is MKRCCALBIVSNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-23(2)16-18-10-8-12-20(21(18)28-23)27-14-6-5-13-24-22(26)17-9-7-11-19(15-17)25(3)4/h7-12,15H,13-14,16H2,1-4H3,(H,24,26).
What are the key properties of 3-(dimethylamino)-N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]benzamide?
3-(dimethylamino)-N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]benzamide has a molecular weight of 378.47 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]benzamide is sourced from PubChem (CID 90578605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).