3-[5-(4-amino-2,6-dimethylphenoxy)-2-hydroxyphenyl]-1-hexyl-1-methylurea

C22H31N3O3 — CID 59041843

IUPAC3-[5-(4-amino-2,6-dimethylphenoxy)-2-hydroxyphenyl]-1-hexyl-1-methylurea
SMILESCCCCCCN(C)C(=O)Nc1cc(Oc2c(C)cc(N)cc2C)ccc1O
InChIInChI=1S/C22H31N3O3/c1-5-6-7-8-11-25(4)22(27)24-19-14-18(9-10-20(19)26)28-21-15(2)12-17(23)13-16(21)3/h9-10,12-14,26H,5-8,11,23H2,1-4H3,(H,24,27)
InChIKeyFGNVGSQYFCELTF-UHFFFAOYSA-N
MW385.51 g/mol
LogP5.43
Rot. Bonds8

About 3-[5-(4-amino-2,6-dimethylphenoxy)-2-hydroxyphenyl]-1-hexyl-1-methylurea

3-[5-(4-amino-2,6-dimethylphenoxy)-2-hydroxyphenyl]-1-hexyl-1-methylurea (PubChem CID 59041843) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is 3-[5-(4-amino-2,6-dimethylphenoxy)-2-hydroxyphenyl]-1-hexyl-1-methylurea.

Molecular Properties

Compound Name3-[5-(4-amino-2,6-dimethylphenoxy)-2-hydroxyphenyl]-1-hexyl-1-methylurea
PubChem CID59041843
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name3-[5-(4-amino-2,6-dimethylphenoxy)-2-hydroxyphenyl]-1-hexyl-1-methylurea
SMILESCCCCCCN(C)C(=O)Nc1cc(Oc2c(C)cc(N)cc2C)ccc1O
InChIInChI=1S/C22H31N3O3/c1-5-6-7-8-11-25(4)22(27)24-19-14-18(9-10-20(19)26)28-21-15(2)12-17(23)13-16(21)3/h9-10,12-14,26H,5-8,11,23H2,1-4H3,(H,24,27)
InChIKeyFGNVGSQYFCELTF-UHFFFAOYSA-N
XLogP5.43
TPSA87.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.51
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[5-(4-amino-2,6-dimethylphenoxy)-2-hydroxyphenyl]-1-hexyl-1-methylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-butyl-3-(2-hydroxyphenyl)-1-methylurea
CID 108871514
N-[5-[4-(ethylamino)-2,6-dimethylphenoxy]-2-hydroxyphenyl]-2-methoxyacetamide
CID 91042264
N-[5-(4-acetamido-2,6-dimethylphenoxy)-2-hydroxyphenyl]-2-propylpentanamide
CID 59041729
2-[4-[[methyl(pentyl)carbamoyl]amino]phenoxy]acetic acid
CID 63772899
1-butyl-3-(2,4-dimethoxyphenyl)-1-methylurea
CID 23849485
ethyl 2-[4-[4-hydroxy-3-(2-methylpropanoylamino)phenoxy]-3,5-dimethylanilino]-2-oxoacetate
CID 59041781
ethyl 2-[4-[4-hydroxy-3-(3-phenylpropylcarbamoylamino)phenoxy]-3,5-dimethylanilino]-2-oxoacetate
CID 59041671
3-(4-amino-2-methylphenyl)-1-ethyl-1-methylurea
CID 79152927
ethyl 2-[[butyl(methyl)carbamoyl]amino]benzoate
CID 108990838
5-(4-amino-2,6-dimethylphenoxy)-N-benzyl-2-hydroxybenzamide
CID 59041777
5-chloro-2-[[methyl(pentyl)carbamoyl]amino]benzoic acid
CID 61197584
5-fluoro-2-[[methyl(pentyl)carbamoyl]amino]benzoic acid
CID 61199857

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-amino-2,6-dimethylphenoxy)-2-hydroxyphenyl]-1-hexyl-1-methylurea?
The IUPAC name of 3-[5-(4-amino-2,6-dimethylphenoxy)-2-hydroxyphenyl]-1-hexyl-1-methylurea (CID 59041843) is 3-[5-(4-amino-2,6-dimethylphenoxy)-2-hydroxyphenyl]-1-hexyl-1-methylurea.
What is the SMILES notation for 3-[5-(4-amino-2,6-dimethylphenoxy)-2-hydroxyphenyl]-1-hexyl-1-methylurea?
The canonical SMILES for 3-[5-(4-amino-2,6-dimethylphenoxy)-2-hydroxyphenyl]-1-hexyl-1-methylurea is CCCCCCN(C)C(=O)Nc1cc(Oc2c(C)cc(N)cc2C)ccc1O.
What is the InChIKey of 3-[5-(4-amino-2,6-dimethylphenoxy)-2-hydroxyphenyl]-1-hexyl-1-methylurea?
The InChIKey is FGNVGSQYFCELTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-5-6-7-8-11-25(4)22(27)24-19-14-18(9-10-20(19)26)28-21-15(2)12-17(23)13-16(21)3/h9-10,12-14,26H,5-8,11,23H2,1-4H3,(H,24,27).
What are the key properties of 3-[5-(4-amino-2,6-dimethylphenoxy)-2-hydroxyphenyl]-1-hexyl-1-methylurea?
3-[5-(4-amino-2,6-dimethylphenoxy)-2-hydroxyphenyl]-1-hexyl-1-methylurea has a molecular weight of 385.51 g/mol, XLogP of 5.43, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-amino-2,6-dimethylphenoxy)-2-hydroxyphenyl]-1-hexyl-1-methylurea is sourced from PubChem (CID 59041843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).