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

C23H31NO3 — CID 90578437

IUPAC3-cyclohexyl-N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]propanamide
SMILESCC1(C)Cc2cccc(OCC#CCNC(=O)CCC3CCCCC3)c2O1
InChIInChI=1S/C23H31NO3/c1-23(2)17-19-11-8-12-20(22(19)27-23)26-16-7-6-15-24-21(25)14-13-18-9-4-3-5-10-18/h8,11-12,18H,3-5,9-10,13-17H2,1-2H3,(H,24,25)
InChIKeyVGYPOBOOHLGXOZ-UHFFFAOYSA-N
MW369.51 g/mol
LogP4.26
Rot. Bonds6

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

3-cyclohexyl-N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]propanamide (PubChem CID 90578437) has the molecular formula C23H31NO3 and a molecular weight of 369.51 g/mol. Its IUPAC name is 3-cyclohexyl-N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]propanamide.

Molecular Properties

Compound Name3-cyclohexyl-N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]propanamide
PubChem CID90578437
Molecular FormulaC23H31NO3
Molecular Weight369.51 g/mol
Exact Mass369.23
IUPAC Name3-cyclohexyl-N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]propanamide
SMILESCC1(C)Cc2cccc(OCC#CCNC(=O)CCC3CCCCC3)c2O1
InChIInChI=1S/C23H31NO3/c1-23(2)17-19-11-8-12-20(22(19)27-23)26-16-7-6-15-24-21(25)14-13-18-9-4-3-5-10-18/h8,11-12,18H,3-5,9-10,13-17H2,1-2H3,(H,24,25)
InChIKeyVGYPOBOOHLGXOZ-UHFFFAOYSA-N
XLogP4.26
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 54.26
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-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-4-oxo-4-phenylbutanamide
CID 90578370
N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-2-(2-methylphenoxy)acetamide
CID 90578518
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-(3-methylphenoxy)acetamide
CID 90578519
1-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 90578670
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(4-quinolin-8-yloxybut-2-ynyl)acetamide
CID 90579593
N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]furan-3-carboxamide
CID 90578636
5-bromo-N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]furan-2-carboxamide
CID 90578545
1-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-3-(naphthalen-1-ylmethyl)urea
CID 90578666
3-cyclohexyl-N-[4-(2,4-difluorophenoxy)but-2-ynyl]propanamide
CID 90577641
N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-2,5-dimethylfuran-3-carboxamide
CID 90578572
N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]cyclohexanecarboxamide
CID 39285980

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]propanamide?
The IUPAC name of 3-cyclohexyl-N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]propanamide (CID 90578437) is 3-cyclohexyl-N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]propanamide.
What is the SMILES notation for 3-cyclohexyl-N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]propanamide?
The canonical SMILES for 3-cyclohexyl-N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]propanamide is CC1(C)Cc2cccc(OCC#CCNC(=O)CCC3CCCCC3)c2O1.
What is the InChIKey of 3-cyclohexyl-N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]propanamide?
The InChIKey is VGYPOBOOHLGXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO3/c1-23(2)17-19-11-8-12-20(22(19)27-23)26-16-7-6-15-24-21(25)14-13-18-9-4-3-5-10-18/h8,11-12,18H,3-5,9-10,13-17H2,1-2H3,(H,24,25).
What are the key properties of 3-cyclohexyl-N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]propanamide?
3-cyclohexyl-N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]propanamide has a molecular weight of 369.51 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]propanamide is sourced from PubChem (CID 90578437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).