1-[2-(3,4-dimethoxyphenyl)propan-2-yl]-3-pentylurea

C17H28N2O3 — CID 113216646

IUPAC1-[2-(3,4-dimethoxyphenyl)propan-2-yl]-3-pentylurea
SMILESCCCCCNC(=O)NC(C)(C)c1ccc(OC)c(OC)c1
InChIInChI=1S/C17H28N2O3/c1-6-7-8-11-18-16(20)19-17(2,3)13-9-10-14(21-4)15(12-13)22-5/h9-10,12H,6-8,11H2,1-5H3,(H2,18,19,20)
InChIKeySCFOOLBYEDDRGC-UHFFFAOYSA-N
MW308.42 g/mol
LogP3.43
Rot. Bonds8

About 1-[2-(3,4-dimethoxyphenyl)propan-2-yl]-3-pentylurea

1-[2-(3,4-dimethoxyphenyl)propan-2-yl]-3-pentylurea (PubChem CID 113216646) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)propan-2-yl]-3-pentylurea.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)propan-2-yl]-3-pentylurea
PubChem CID113216646
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Name1-[2-(3,4-dimethoxyphenyl)propan-2-yl]-3-pentylurea
SMILESCCCCCNC(=O)NC(C)(C)c1ccc(OC)c(OC)c1
InChIInChI=1S/C17H28N2O3/c1-6-7-8-11-18-16(20)19-17(2,3)13-9-10-14(21-4)15(12-13)22-5/h9-10,12H,6-8,11H2,1-5H3,(H2,18,19,20)
InChIKeySCFOOLBYEDDRGC-UHFFFAOYSA-N
XLogP3.43
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[2-(3,4-dimethoxyphenyl)propan-2-yl]-3-pentylurea 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

N-[2-(3,4-dimethoxyphenyl)propan-2-yl]butanamide
CID 113091518
N-[2-(3,4-dimethoxyphenyl)propan-2-yl]acetamide
CID 110441193
2-amino-N-[2-(3,4-dimethoxyphenyl)propan-2-yl]acetamide
CID 110459405
2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-hexylguanidine;hydroiodide
CID 111805199
N-[2-(3,4-dimethoxyphenyl)propan-2-yl]-2-(methylamino)acetamide
CID 110460450
3,4-dimethoxy-N-octadecylbenzamide
CID 20530777
1-(3,5-dichlorophenyl)-3-[2-(3,4-dimethoxyphenyl)propan-2-yl]urea
CID 113216726
N'-[(3,4-dimethoxyphenyl)methyl]-N-pentyloxamide
CID 108985865
4-N-[(3,4-dimethoxyphenyl)methyl]-1-N-pentylbenzene-1,4-dicarboxamide
CID 109048248
1-(2,6-difluorophenyl)-3-[2-(3,4-dimethoxyphenyl)propan-2-yl]urea
CID 113216737
4-N-(3,4-dimethoxyphenyl)-1-N-pentylbenzene-1,4-dicarboxamide
CID 109048755
N-[4-(diethylamino)butyl]-2-(3,4-dimethoxyphenyl)-2-methylpropanamide
CID 110437749

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)propan-2-yl]-3-pentylurea?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)propan-2-yl]-3-pentylurea (CID 113216646) is 1-[2-(3,4-dimethoxyphenyl)propan-2-yl]-3-pentylurea.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)propan-2-yl]-3-pentylurea?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)propan-2-yl]-3-pentylurea is CCCCCNC(=O)NC(C)(C)c1ccc(OC)c(OC)c1.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)propan-2-yl]-3-pentylurea?
The InChIKey is SCFOOLBYEDDRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O3/c1-6-7-8-11-18-16(20)19-17(2,3)13-9-10-14(21-4)15(12-13)22-5/h9-10,12H,6-8,11H2,1-5H3,(H2,18,19,20).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)propan-2-yl]-3-pentylurea?
1-[2-(3,4-dimethoxyphenyl)propan-2-yl]-3-pentylurea has a molecular weight of 308.42 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)propan-2-yl]-3-pentylurea is sourced from PubChem (CID 113216646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).