1-(4-methoxyphenyl)-3-[2-(3,4,5-trihydroxyphenyl)ethyl]urea

C16H18N2O5 — CID 163876948

IUPAC1-(4-methoxyphenyl)-3-[2-(3,4,5-trihydroxyphenyl)ethyl]urea
SMILESCOc1ccc(NC(=O)NCCc2cc(O)c(O)c(O)c2)cc1
InChIInChI=1S/C16H18N2O5/c1-23-12-4-2-11(3-5-12)18-16(22)17-7-6-10-8-13(19)15(21)14(20)9-10/h2-5,8-9,19-21H,6-7H2,1H3,(H2,17,18,22)
InChIKeyPPSDSPJQPNOZRS-UHFFFAOYSA-N
MW318.33 g/mol
LogP2.18
Rot. Bonds5

About 1-(4-methoxyphenyl)-3-[2-(3,4,5-trihydroxyphenyl)ethyl]urea

1-(4-methoxyphenyl)-3-[2-(3,4,5-trihydroxyphenyl)ethyl]urea (PubChem CID 163876948) has the molecular formula C16H18N2O5 and a molecular weight of 318.33 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-[2-(3,4,5-trihydroxyphenyl)ethyl]urea.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-[2-(3,4,5-trihydroxyphenyl)ethyl]urea
PubChem CID163876948
Molecular FormulaC16H18N2O5
Molecular Weight318.33 g/mol
Exact Mass318.12
IUPAC Name1-(4-methoxyphenyl)-3-[2-(3,4,5-trihydroxyphenyl)ethyl]urea
SMILESCOc1ccc(NC(=O)NCCc2cc(O)c(O)c(O)c2)cc1
InChIInChI=1S/C16H18N2O5/c1-23-12-4-2-11(3-5-12)18-16(22)17-7-6-10-8-13(19)15(21)14(20)9-10/h2-5,8-9,19-21H,6-7H2,1H3,(H2,17,18,22)
InChIKeyPPSDSPJQPNOZRS-UHFFFAOYSA-N
XLogP2.18
TPSA111.05 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 52.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 1-(4-methoxyphenyl)-3-[2-(3,4,5-trihydroxyphenyl)ethyl]urea 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-[2-(4-methoxyphenyl)ethyl]-3-(4-methylphenyl)urea
CID 727799
1-[2-(4-methoxyphenyl)ethyl]-3-(4-phenylphenyl)urea
CID 108867012
1-[2-(2,4-dichlorophenyl)ethyl]-3-(4-methoxyphenyl)urea
CID 108991031
4-[2-(4-methoxyphenyl)ethylcarbamoylamino]benzenesulfonic acid
CID 108901850
1-[2-(4-methoxyphenyl)ethyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 55696660
1-[2-(4-methoxyphenyl)ethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 108896191
1-(4-methoxyphenyl)-3-(3-methylbutyl)urea
CID 18884814
1-(3-chloro-4-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]urea
CID 108901858
1-(3,3-dimethylbutyl)-3-(4-methoxyphenyl)urea
CID 21361439
1-[(3,5-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)urea
CID 23795256
1-(4-propan-2-yloxyphenyl)-3-[2-(3,4,5-trimethoxyphenyl)ethyl]urea
CID 113217169
1,3-bis(4-methoxyphenyl)urea
CID 139045428

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-[2-(3,4,5-trihydroxyphenyl)ethyl]urea?
The IUPAC name of 1-(4-methoxyphenyl)-3-[2-(3,4,5-trihydroxyphenyl)ethyl]urea (CID 163876948) is 1-(4-methoxyphenyl)-3-[2-(3,4,5-trihydroxyphenyl)ethyl]urea.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-[2-(3,4,5-trihydroxyphenyl)ethyl]urea?
The canonical SMILES for 1-(4-methoxyphenyl)-3-[2-(3,4,5-trihydroxyphenyl)ethyl]urea is COc1ccc(NC(=O)NCCc2cc(O)c(O)c(O)c2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-[2-(3,4,5-trihydroxyphenyl)ethyl]urea?
The InChIKey is PPSDSPJQPNOZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5/c1-23-12-4-2-11(3-5-12)18-16(22)17-7-6-10-8-13(19)15(21)14(20)9-10/h2-5,8-9,19-21H,6-7H2,1H3,(H2,17,18,22).
What are the key properties of 1-(4-methoxyphenyl)-3-[2-(3,4,5-trihydroxyphenyl)ethyl]urea?
1-(4-methoxyphenyl)-3-[2-(3,4,5-trihydroxyphenyl)ethyl]urea has a molecular weight of 318.33 g/mol, XLogP of 2.18, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-[2-(3,4,5-trihydroxyphenyl)ethyl]urea is sourced from PubChem (CID 163876948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).