1-[(4-butoxy-3-methoxyphenyl)methyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea

C21H28N2O4 — CID 78882710

IUPAC1-[(4-butoxy-3-methoxyphenyl)methyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea
SMILESCCCCOc1ccc(CNC(=O)NC2CCCc3occc32)cc1OC
InChIInChI=1S/C21H28N2O4/c1-3-4-11-26-19-9-8-15(13-20(19)25-2)14-22-21(24)23-17-6-5-7-18-16(17)10-12-27-18/h8-10,12-13,17H,3-7,11,14H2,1-2H3,(H2,22,23,24)
InChIKeyLSPFUDGIBKLZOJ-UHFFFAOYSA-N
MW372.47 g/mol
LogP4.34
Rot. Bonds8

About 1-[(4-butoxy-3-methoxyphenyl)methyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea

1-[(4-butoxy-3-methoxyphenyl)methyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea (PubChem CID 78882710) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is 1-[(4-butoxy-3-methoxyphenyl)methyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea.

Molecular Properties

Compound Name1-[(4-butoxy-3-methoxyphenyl)methyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea
PubChem CID78882710
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name1-[(4-butoxy-3-methoxyphenyl)methyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea
SMILESCCCCOc1ccc(CNC(=O)NC2CCCc3occc32)cc1OC
InChIInChI=1S/C21H28N2O4/c1-3-4-11-26-19-9-8-15(13-20(19)25-2)14-22-21(24)23-17-6-5-7-18-16(17)10-12-27-18/h8-10,12-13,17H,3-7,11,14H2,1-2H3,(H2,22,23,24)
InChIKeyLSPFUDGIBKLZOJ-UHFFFAOYSA-N
XLogP4.34
TPSA72.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(4-butoxy-3-methoxyphenyl)methyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea with MolForge

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Related Compounds

1-[(4-butoxy-3-methoxyphenyl)methyl]-3-cyclohexylurea
CID 46762304
1-[2-(3,4-diethoxyphenyl)ethyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea
CID 78857793
2-methoxy-5-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]phenol
CID 43208252
N-[(4-methoxy-3-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 43435311
2-[(3-butoxy-4-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 22686669
2-bromo-N-[(4-butoxy-3-methoxyphenyl)methyl]acetamide
CID 112547109
ethyl 3-[3-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylcarbamoylamino)methyl]phenyl]-1H-1,2,4-triazole-5-carboxylate
CID 139010979
2-(4-ethylphenoxy)-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)acetamide
CID 86923843
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)pyrrolidine-3-carboxamide
CID 78849388
1-[2-(2,6-dimethylphenoxy)ethyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea
CID 78882784
1-N,4-N-bis[(3-methoxy-4-propoxyphenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 54777189
N-[(4-butoxy-3-methoxyphenyl)methyl]piperidine-3-carboxamide;hydrochloride
CID 119284599

Frequently Asked Questions

What is the IUPAC name of 1-[(4-butoxy-3-methoxyphenyl)methyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea?
The IUPAC name of 1-[(4-butoxy-3-methoxyphenyl)methyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea (CID 78882710) is 1-[(4-butoxy-3-methoxyphenyl)methyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea.
What is the SMILES notation for 1-[(4-butoxy-3-methoxyphenyl)methyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea?
The canonical SMILES for 1-[(4-butoxy-3-methoxyphenyl)methyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea is CCCCOc1ccc(CNC(=O)NC2CCCc3occc32)cc1OC.
What is the InChIKey of 1-[(4-butoxy-3-methoxyphenyl)methyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea?
The InChIKey is LSPFUDGIBKLZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-3-4-11-26-19-9-8-15(13-20(19)25-2)14-22-21(24)23-17-6-5-7-18-16(17)10-12-27-18/h8-10,12-13,17H,3-7,11,14H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[(4-butoxy-3-methoxyphenyl)methyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea?
1-[(4-butoxy-3-methoxyphenyl)methyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea has a molecular weight of 372.47 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-butoxy-3-methoxyphenyl)methyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea is sourced from PubChem (CID 78882710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).