1-[(2,3-dimethylphenoxy)methyl]-3-(5-hydroxynaphthalen-1-yl)urea

C20H20N2O3 — CID 108878287

IUPAC1-[(2,3-dimethylphenoxy)methyl]-3-(5-hydroxynaphthalen-1-yl)urea
SMILESCc1cccc(OCNC(=O)Nc2cccc3c(O)cccc23)c1C
InChIInChI=1S/C20H20N2O3/c1-13-6-3-11-19(14(13)2)25-12-21-20(24)22-17-9-4-8-16-15(17)7-5-10-18(16)23/h3-11,23H,12H2,1-2H3,(H2,21,22,24)
InChIKeyDNKIXACTVACAAC-UHFFFAOYSA-N
MW336.39 g/mol
LogP4.32
Rot. Bonds4

About 1-[(2,3-dimethylphenoxy)methyl]-3-(5-hydroxynaphthalen-1-yl)urea

1-[(2,3-dimethylphenoxy)methyl]-3-(5-hydroxynaphthalen-1-yl)urea (PubChem CID 108878287) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is 1-[(2,3-dimethylphenoxy)methyl]-3-(5-hydroxynaphthalen-1-yl)urea.

Molecular Properties

Compound Name1-[(2,3-dimethylphenoxy)methyl]-3-(5-hydroxynaphthalen-1-yl)urea
PubChem CID108878287
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name1-[(2,3-dimethylphenoxy)methyl]-3-(5-hydroxynaphthalen-1-yl)urea
SMILESCc1cccc(OCNC(=O)Nc2cccc3c(O)cccc23)c1C
InChIInChI=1S/C20H20N2O3/c1-13-6-3-11-19(14(13)2)25-12-21-20(24)22-17-9-4-8-16-15(17)7-5-10-18(16)23/h3-11,23H,12H2,1-2H3,(H2,21,22,24)
InChIKeyDNKIXACTVACAAC-UHFFFAOYSA-N
XLogP4.32
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[(2,3-dimethylphenoxy)methyl]-3-(2-ethylphenyl)urea
CID 108878458
1-[(2,3-dimethylphenoxy)methyl]-3-(4-hydroxy-2-methylphenyl)urea
CID 108878288
1-(2-butan-2-ylphenyl)-3-[(2,3-dimethylphenoxy)methyl]urea
CID 108878520
1-[(2,3-dimethylphenoxy)methyl]-3-(4-sulfamoylphenyl)urea
CID 108878284
1-(2-hydroxyphenyl)-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880185
4-[(2,3-dimethylphenoxy)methylcarbamoylamino]benzenesulfonic acid
CID 108878223
1-(3,4-dichlorophenyl)-3-[(2,3-dimethylphenoxy)methyl]urea
CID 108878230
1-(2,3-dimethylphenyl)-3-(phenoxymethyl)urea
CID 108888843
1-[(2,3-dimethylphenoxy)methyl]-3-(5-methyl-2-pyridinyl)urea
CID 108878565
2-(2,3-dimethylphenoxy)-N-naphthalen-1-ylacetamide
CID 720683
1-[(2,3-dimethylphenoxy)methyl]-3-(1-hydroxy-2-methylpropan-2-yl)urea
CID 108878533
1-[3-(dimethylamino)propyl]-3-[(2,3-dimethylphenoxy)methyl]urea
CID 108878398

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dimethylphenoxy)methyl]-3-(5-hydroxynaphthalen-1-yl)urea?
The IUPAC name of 1-[(2,3-dimethylphenoxy)methyl]-3-(5-hydroxynaphthalen-1-yl)urea (CID 108878287) is 1-[(2,3-dimethylphenoxy)methyl]-3-(5-hydroxynaphthalen-1-yl)urea.
What is the SMILES notation for 1-[(2,3-dimethylphenoxy)methyl]-3-(5-hydroxynaphthalen-1-yl)urea?
The canonical SMILES for 1-[(2,3-dimethylphenoxy)methyl]-3-(5-hydroxynaphthalen-1-yl)urea is Cc1cccc(OCNC(=O)Nc2cccc3c(O)cccc23)c1C.
What is the InChIKey of 1-[(2,3-dimethylphenoxy)methyl]-3-(5-hydroxynaphthalen-1-yl)urea?
The InChIKey is DNKIXACTVACAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-13-6-3-11-19(14(13)2)25-12-21-20(24)22-17-9-4-8-16-15(17)7-5-10-18(16)23/h3-11,23H,12H2,1-2H3,(H2,21,22,24).
What are the key properties of 1-[(2,3-dimethylphenoxy)methyl]-3-(5-hydroxynaphthalen-1-yl)urea?
1-[(2,3-dimethylphenoxy)methyl]-3-(5-hydroxynaphthalen-1-yl)urea has a molecular weight of 336.39 g/mol, XLogP of 4.32, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dimethylphenoxy)methyl]-3-(5-hydroxynaphthalen-1-yl)urea is sourced from PubChem (CID 108878287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).