1-(4-butylphenyl)-3-[(2,4-dimethylphenoxy)methyl]urea

C20H26N2O2 — CID 108870572

IUPAC1-(4-butylphenyl)-3-[(2,4-dimethylphenoxy)methyl]urea
SMILESCCCCc1ccc(NC(=O)NCOc2ccc(C)cc2C)cc1
InChIInChI=1S/C20H26N2O2/c1-4-5-6-17-8-10-18(11-9-17)22-20(23)21-14-24-19-12-7-15(2)13-16(19)3/h7-13H,4-6,14H2,1-3H3,(H2,21,22,23)
InChIKeyRXWIGLDZKKIZHU-UHFFFAOYSA-N
MW326.44 g/mol
LogP4.80
Rot. Bonds7

About 1-(4-butylphenyl)-3-[(2,4-dimethylphenoxy)methyl]urea

1-(4-butylphenyl)-3-[(2,4-dimethylphenoxy)methyl]urea (PubChem CID 108870572) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 1-(4-butylphenyl)-3-[(2,4-dimethylphenoxy)methyl]urea.

Molecular Properties

Compound Name1-(4-butylphenyl)-3-[(2,4-dimethylphenoxy)methyl]urea
PubChem CID108870572
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Name1-(4-butylphenyl)-3-[(2,4-dimethylphenoxy)methyl]urea
SMILESCCCCc1ccc(NC(=O)NCOc2ccc(C)cc2C)cc1
InChIInChI=1S/C20H26N2O2/c1-4-5-6-17-8-10-18(11-9-17)22-20(23)21-14-24-19-12-7-15(2)13-16(19)3/h7-13H,4-6,14H2,1-3H3,(H2,21,22,23)
InChIKeyRXWIGLDZKKIZHU-UHFFFAOYSA-N
XLogP4.80
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2,4-dimethylphenoxy)methyl]-3-(4-ethylphenyl)urea
CID 108870703
1-(4-tert-butylphenyl)-3-[(2,4-dimethylphenoxy)methyl]urea
CID 108870775
1-[(2,4-dimethylphenoxy)methyl]-3-(3,4-dimethylphenyl)urea
CID 108870709
1-(4-butylphenyl)-3-[(2-ethoxyphenoxy)methyl]urea
CID 108877128
N-(4-butylphenyl)-2-(2,4-dimethylphenoxy)propanamide
CID 53266463
N-(4-butylphenyl)-2-(2,5-dimethylphenoxy)acetamide
CID 19167555
3-[(2,4-dimethylphenoxy)methylcarbamoylamino]benzoic acid
CID 108870540
1-(3-butoxypropyl)-3-[(2,4-dimethylphenoxy)methyl]urea
CID 108870596
1-[(2,4-dimethylphenoxy)methyl]-3-(5-methyl-2-pyridinyl)urea
CID 108870890
1-(4-butylphenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38202852
1-(3H-benzimidazol-5-yl)-3-[(2,4-dimethylphenoxy)methyl]urea
CID 108870768
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(4-methylphenyl)urea
CID 108877472

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-3-[(2,4-dimethylphenoxy)methyl]urea?
The IUPAC name of 1-(4-butylphenyl)-3-[(2,4-dimethylphenoxy)methyl]urea (CID 108870572) is 1-(4-butylphenyl)-3-[(2,4-dimethylphenoxy)methyl]urea.
What is the SMILES notation for 1-(4-butylphenyl)-3-[(2,4-dimethylphenoxy)methyl]urea?
The canonical SMILES for 1-(4-butylphenyl)-3-[(2,4-dimethylphenoxy)methyl]urea is CCCCc1ccc(NC(=O)NCOc2ccc(C)cc2C)cc1.
What is the InChIKey of 1-(4-butylphenyl)-3-[(2,4-dimethylphenoxy)methyl]urea?
The InChIKey is RXWIGLDZKKIZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2/c1-4-5-6-17-8-10-18(11-9-17)22-20(23)21-14-24-19-12-7-15(2)13-16(19)3/h7-13H,4-6,14H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-(4-butylphenyl)-3-[(2,4-dimethylphenoxy)methyl]urea?
1-(4-butylphenyl)-3-[(2,4-dimethylphenoxy)methyl]urea has a molecular weight of 326.44 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-3-[(2,4-dimethylphenoxy)methyl]urea is sourced from PubChem (CID 108870572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).