3-[3-(3,4-dimethoxyphenyl)propyl]-1-hydroxy-1-methylurea

C13H20N2O4 — CID 15675522

IUPAC3-[3-(3,4-dimethoxyphenyl)propyl]-1-hydroxy-1-methylurea
SMILESCOc1ccc(CCCNC(=O)N(C)O)cc1OC
InChIInChI=1S/C13H20N2O4/c1-15(17)13(16)14-8-4-5-10-6-7-11(18-2)12(9-10)19-3/h6-7,9,17H,4-5,8H2,1-3H3,(H,14,16)
InChIKeyMLJXOCXSDYOPAF-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.67
Rot. Bonds6

About 3-[3-(3,4-dimethoxyphenyl)propyl]-1-hydroxy-1-methylurea

3-[3-(3,4-dimethoxyphenyl)propyl]-1-hydroxy-1-methylurea (PubChem CID 15675522) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 3-[3-(3,4-dimethoxyphenyl)propyl]-1-hydroxy-1-methylurea.

Molecular Properties

Compound Name3-[3-(3,4-dimethoxyphenyl)propyl]-1-hydroxy-1-methylurea
PubChem CID15675522
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name3-[3-(3,4-dimethoxyphenyl)propyl]-1-hydroxy-1-methylurea
SMILESCOc1ccc(CCCNC(=O)N(C)O)cc1OC
InChIInChI=1S/C13H20N2O4/c1-15(17)13(16)14-8-4-5-10-6-7-11(18-2)12(9-10)19-3/h6-7,9,17H,4-5,8H2,1-3H3,(H,14,16)
InChIKeyMLJXOCXSDYOPAF-UHFFFAOYSA-N
XLogP1.67
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-(3,4-dimethoxyphenyl)propyl]-3,4-dimethoxybenzamide
CID 14118389
1-[3-(3,4-dimethoxyphenyl)propyl]-3-(2-methoxyethyl)urea
CID 48559736
N-[3-(3,4-dimethoxyphenyl)propyl]-2-(methylamino)acetamide
CID 119754650
3-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-hydroxyethyl)-1-methylurea
CID 108891376
1-butyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-propylurea
CID 108891350
1-[3-(3,4-dimethoxyphenyl)propyl]-3-phenylurea
CID 48559749
1-benzyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylurea
CID 16573334
N-[3-(3,4-dimethoxyphenyl)propyl]-2,5-dimethylpyrrolidine-1-carboxamide
CID 136514338
N-[3-(3,4-dimethoxyphenyl)propyl]-2-(4-methoxyphenoxy)propanamide
CID 48586822
3-[1-(3,4-dimethoxyphenyl)-2-methylpropan-2-yl]-1-hydroxy-1-methylurea
CID 15675512
2-(3-bromophenyl)-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide
CID 99609358
N-[3-(3,4-dimethoxyphenyl)propyl]-2-(2,4-dimethylphenyl)acetamide
CID 100514824

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4-dimethoxyphenyl)propyl]-1-hydroxy-1-methylurea?
The IUPAC name of 3-[3-(3,4-dimethoxyphenyl)propyl]-1-hydroxy-1-methylurea (CID 15675522) is 3-[3-(3,4-dimethoxyphenyl)propyl]-1-hydroxy-1-methylurea.
What is the SMILES notation for 3-[3-(3,4-dimethoxyphenyl)propyl]-1-hydroxy-1-methylurea?
The canonical SMILES for 3-[3-(3,4-dimethoxyphenyl)propyl]-1-hydroxy-1-methylurea is COc1ccc(CCCNC(=O)N(C)O)cc1OC.
What is the InChIKey of 3-[3-(3,4-dimethoxyphenyl)propyl]-1-hydroxy-1-methylurea?
The InChIKey is MLJXOCXSDYOPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-15(17)13(16)14-8-4-5-10-6-7-11(18-2)12(9-10)19-3/h6-7,9,17H,4-5,8H2,1-3H3,(H,14,16).
What are the key properties of 3-[3-(3,4-dimethoxyphenyl)propyl]-1-hydroxy-1-methylurea?
3-[3-(3,4-dimethoxyphenyl)propyl]-1-hydroxy-1-methylurea has a molecular weight of 268.31 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4-dimethoxyphenyl)propyl]-1-hydroxy-1-methylurea is sourced from PubChem (CID 15675522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).