1-(3,4-dimethoxyphenyl)-3-[(4-methylphenoxy)methyl]urea

C17H20N2O4 — CID 108892792

IUPAC1-(3,4-dimethoxyphenyl)-3-[(4-methylphenoxy)methyl]urea
SMILESCOc1ccc(NC(=O)NCOc2ccc(C)cc2)cc1OC
InChIInChI=1S/C17H20N2O4/c1-12-4-7-14(8-5-12)23-11-18-17(20)19-13-6-9-15(21-2)16(10-13)22-3/h4-10H,11H2,1-3H3,(H2,18,19,20)
InChIKeyJNAHBSKQFSLRPS-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.17
Rot. Bonds6

About 1-(3,4-dimethoxyphenyl)-3-[(4-methylphenoxy)methyl]urea

1-(3,4-dimethoxyphenyl)-3-[(4-methylphenoxy)methyl]urea (PubChem CID 108892792) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-[(4-methylphenoxy)methyl]urea.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-[(4-methylphenoxy)methyl]urea
PubChem CID108892792
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name1-(3,4-dimethoxyphenyl)-3-[(4-methylphenoxy)methyl]urea
SMILESCOc1ccc(NC(=O)NCOc2ccc(C)cc2)cc1OC
InChIInChI=1S/C17H20N2O4/c1-12-4-7-14(8-5-12)23-11-18-17(20)19-13-6-9-15(21-2)16(10-13)22-3/h4-10H,11H2,1-3H3,(H2,18,19,20)
InChIKeyJNAHBSKQFSLRPS-UHFFFAOYSA-N
XLogP3.17
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dimethoxyphenyl)-3-[(4-ethoxyphenyl)methyl]urea
CID 108884279
1-[(2,4-dimethylphenoxy)methyl]-3-(3,4-dimethylphenyl)urea
CID 108870709
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(4-methylphenoxy)methyl]urea
CID 108892905
1-(4-ethoxyphenyl)-3-[(2-methoxyphenoxy)methyl]urea
CID 108892159
1-[(4-methylphenoxy)methyl]-3-(2,4,6-trimethylphenyl)urea
CID 108892885
1-(3,4-dimethoxyphenyl)-3-prop-2-enylurea
CID 17277594
1-(methoxymethyl)-3-(4-methylphenyl)urea
CID 110675978
1-(3,4-dimethylphenyl)-3-[(4-propylphenoxy)methyl]urea
CID 108879503
N-(4-ethoxy-3-methoxyphenyl)-4-(4-methylphenoxy)butanamide
CID 9103080
1-(3,4-dimethoxyphenyl)-3-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]urea
CID 90536698
2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 9458010
1-[2-(4-methoxyphenoxy)ethyl]-3-(4-methylphenyl)urea
CID 51244378

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[(4-methylphenoxy)methyl]urea?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[(4-methylphenoxy)methyl]urea (CID 108892792) is 1-(3,4-dimethoxyphenyl)-3-[(4-methylphenoxy)methyl]urea.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-[(4-methylphenoxy)methyl]urea?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-[(4-methylphenoxy)methyl]urea is COc1ccc(NC(=O)NCOc2ccc(C)cc2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-[(4-methylphenoxy)methyl]urea?
The InChIKey is JNAHBSKQFSLRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-12-4-7-14(8-5-12)23-11-18-17(20)19-13-6-9-15(21-2)16(10-13)22-3/h4-10H,11H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-[(4-methylphenoxy)methyl]urea?
1-(3,4-dimethoxyphenyl)-3-[(4-methylphenoxy)methyl]urea has a molecular weight of 316.36 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-[(4-methylphenoxy)methyl]urea is sourced from PubChem (CID 108892792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).