1-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-3-(4-butoxyphenyl)urea

C22H24N2O5 — CID 90576293

IUPAC1-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-3-(4-butoxyphenyl)urea
SMILESCCCCOc1ccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C22H24N2O5/c1-2-3-13-26-18-8-6-17(7-9-18)24-22(25)23-12-4-5-14-27-19-10-11-20-21(15-19)29-16-28-20/h6-11,15H,2-3,12-14,16H2,1H3,(H2,23,24,25)
InChIKeyQLDNXKDRARZYPT-UHFFFAOYSA-N
MW396.44 g/mol
LogP3.80
Rot. Bonds8

About 1-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-3-(4-butoxyphenyl)urea

1-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-3-(4-butoxyphenyl)urea (PubChem CID 90576293) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-3-(4-butoxyphenyl)urea.

Molecular Properties

Compound Name1-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-3-(4-butoxyphenyl)urea
PubChem CID90576293
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name1-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-3-(4-butoxyphenyl)urea
SMILESCCCCOc1ccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C22H24N2O5/c1-2-3-13-26-18-8-6-17(7-9-18)24-22(25)23-12-4-5-14-27-19-10-11-20-21(15-19)29-16-28-20/h6-11,15H,2-3,12-14,16H2,1H3,(H2,23,24,25)
InChIKeyQLDNXKDRARZYPT-UHFFFAOYSA-N
XLogP3.80
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2-ethoxyacetamide
CID 71803096
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,2,2-trifluoroacetamide
CID 90576250
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(3,4-dimethylphenyl)urea
CID 112975161
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]benzamide
CID 90576137
ethyl 4-[4-(1,3-benzodioxol-5-yloxy)but-2-ynylamino]-4-oxobutanoate
CID 71803097
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-3-cyanobenzamide
CID 71803149
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,5-dimethylfuran-3-carboxamide
CID 71803128
butyl 2-(1,3-benzodioxol-5-yloxy)acetate
CID 54941607
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-4-phenylbutanamide
CID 90576203
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(4-bromo-3-methylphenyl)urea
CID 112975219
1-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-3-pentylurea
CID 52641021
1-(1,3-benzodioxol-5-yl)-3-hexylurea
CID 4107112

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-3-(4-butoxyphenyl)urea?
The IUPAC name of 1-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-3-(4-butoxyphenyl)urea (CID 90576293) is 1-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-3-(4-butoxyphenyl)urea.
What is the SMILES notation for 1-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-3-(4-butoxyphenyl)urea?
The canonical SMILES for 1-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-3-(4-butoxyphenyl)urea is CCCCOc1ccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 1-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-3-(4-butoxyphenyl)urea?
The InChIKey is QLDNXKDRARZYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-2-3-13-26-18-8-6-17(7-9-18)24-22(25)23-12-4-5-14-27-19-10-11-20-21(15-19)29-16-28-20/h6-11,15H,2-3,12-14,16H2,1H3,(H2,23,24,25).
What are the key properties of 1-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-3-(4-butoxyphenyl)urea?
1-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-3-(4-butoxyphenyl)urea has a molecular weight of 396.44 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-3-(4-butoxyphenyl)urea is sourced from PubChem (CID 90576293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).