1-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-3-(3-phenylpropyl)urea

C24H28N2O3 — CID 90578676

IUPAC1-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-3-(3-phenylpropyl)urea
SMILESCC1(C)Cc2cccc(OCC#CCNC(=O)NCCCc3ccccc3)c2O1
InChIInChI=1S/C24H28N2O3/c1-24(2)18-20-13-8-14-21(22(20)29-24)28-17-7-6-15-25-23(27)26-16-9-12-19-10-4-3-5-11-19/h3-5,8,10-11,13-14H,9,12,15-18H2,1-2H3,(H2,25,26,27)
InChIKeyLAUKPMNYBHPAFL-UHFFFAOYSA-N
MW392.50 g/mol
LogP3.71
Rot. Bonds7

About 1-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-3-(3-phenylpropyl)urea

1-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-3-(3-phenylpropyl)urea (PubChem CID 90578676) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is 1-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-3-(3-phenylpropyl)urea.

Molecular Properties

Compound Name1-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-3-(3-phenylpropyl)urea
PubChem CID90578676
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Name1-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-3-(3-phenylpropyl)urea
SMILESCC1(C)Cc2cccc(OCC#CCNC(=O)NCCCc3ccccc3)c2O1
InChIInChI=1S/C24H28N2O3/c1-24(2)18-20-13-8-14-21(22(20)29-24)28-17-7-6-15-25-23(27)26-16-9-12-19-10-4-3-5-11-19/h3-5,8,10-11,13-14H,9,12,15-18H2,1-2H3,(H2,25,26,27)
InChIKeyLAUKPMNYBHPAFL-UHFFFAOYSA-N
XLogP3.71
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(3-phenylpropyl)acetamide
CID 8551560
1-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-3-(naphthalen-1-ylmethyl)urea
CID 90578666
1-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 90578670
N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-2-(2-methylphenoxy)acetamide
CID 90578518
N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-4-oxo-4-phenylbutanamide
CID 90578370
1-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-3-(3,4-dimethylphenyl)urea
CID 90578657
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]-4-methylthiophene-2-carboxamide
CID 90578620
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]-2-(3-methylphenoxy)acetamide
CID 90578519
3-cyclohexyl-N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]propanamide
CID 90578437
N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-2,5-dimethylfuran-3-carboxamide
CID 90578572

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-3-(3-phenylpropyl)urea?
The IUPAC name of 1-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-3-(3-phenylpropyl)urea (CID 90578676) is 1-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-3-(3-phenylpropyl)urea.
What is the SMILES notation for 1-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-3-(3-phenylpropyl)urea?
The canonical SMILES for 1-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-3-(3-phenylpropyl)urea is CC1(C)Cc2cccc(OCC#CCNC(=O)NCCCc3ccccc3)c2O1.
What is the InChIKey of 1-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-3-(3-phenylpropyl)urea?
The InChIKey is LAUKPMNYBHPAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-24(2)18-20-13-8-14-21(22(20)29-24)28-17-7-6-15-25-23(27)26-16-9-12-19-10-4-3-5-11-19/h3-5,8,10-11,13-14H,9,12,15-18H2,1-2H3,(H2,25,26,27).
What are the key properties of 1-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-3-(3-phenylpropyl)urea?
1-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-3-(3-phenylpropyl)urea has a molecular weight of 392.50 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-3-(3-phenylpropyl)urea is sourced from PubChem (CID 90578676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).