1-amino-3-[2-(2-methoxy-5-methylphenyl)-2-methylpropyl]urea

C13H21N3O2 — CID 115193138

IUPAC1-amino-3-[2-(2-methoxy-5-methylphenyl)-2-methylpropyl]urea
SMILESCOc1ccc(C)cc1C(C)(C)CNC(=O)NN
InChIInChI=1S/C13H21N3O2/c1-9-5-6-11(18-4)10(7-9)13(2,3)8-15-12(17)16-14/h5-7H,8,14H2,1-4H3,(H2,15,16,17)
InChIKeyVXOHEUGNEOUSDC-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.45
Rot. Bonds4

About 1-amino-3-[2-(2-methoxy-5-methylphenyl)-2-methylpropyl]urea

1-amino-3-[2-(2-methoxy-5-methylphenyl)-2-methylpropyl]urea (PubChem CID 115193138) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-amino-3-[2-(2-methoxy-5-methylphenyl)-2-methylpropyl]urea.

Molecular Properties

Compound Name1-amino-3-[2-(2-methoxy-5-methylphenyl)-2-methylpropyl]urea
PubChem CID115193138
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name1-amino-3-[2-(2-methoxy-5-methylphenyl)-2-methylpropyl]urea
SMILESCOc1ccc(C)cc1C(C)(C)CNC(=O)NN
InChIInChI=1S/C13H21N3O2/c1-9-5-6-11(18-4)10(7-9)13(2,3)8-15-12(17)16-14/h5-7H,8,14H2,1-4H3,(H2,15,16,17)
InChIKeyVXOHEUGNEOUSDC-UHFFFAOYSA-N
XLogP1.45
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-amino-3-[2-(2-methoxy-5-methylphenyl)-2-methylpropyl]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

2-cyano-N-[2-(2-methoxy-5-methylphenyl)-2-methylpropyl]acetamide
CID 115173415
N-(bromomethyl)-2-(2-methoxy-5-methylphenyl)-2-methylpropan-1-amine
CID 115262514
1-amino-3-[[2-(2-methoxy-5-methylphenyl)-2-methylpropyl]amino]propan-2-ol
CID 115121813
ethyl 3-hydroxy-3-(2-methoxy-5-methylphenyl)butanoate
CID 55071451
1-N-[2-(2-methoxy-5-methylphenyl)-2-methylpropyl]butane-1,3-diamine
CID 115199715
3-[[2-(2-methoxy-5-methylphenyl)-2-methylpropyl]amino]propane-1-thiol
CID 115225320
[2-(2,5-dimethoxy-4-methylphenyl)-2-methylpropyl]urea
CID 115168800
N-[2-(2-methoxy-5-propan-2-ylphenyl)-2-methylpropyl]acetamide
CID 115191415
N-[2-(5-fluoro-2-methoxyphenyl)-2-methylpropyl]-2-oxopropanamide
CID 115176113
3-amino-N-[2-(5-bromo-2-methoxyphenyl)-2-methylpropyl]propanamide
CID 115153147
N-[2-(2,5-dimethylphenyl)-2-methylpropyl]acetamide
CID 115191394
2-amino-N-[2-(2,5-dimethylphenyl)-2-methylpropyl]-2-methylpropanamide
CID 115152822

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[2-(2-methoxy-5-methylphenyl)-2-methylpropyl]urea?
The IUPAC name of 1-amino-3-[2-(2-methoxy-5-methylphenyl)-2-methylpropyl]urea (CID 115193138) is 1-amino-3-[2-(2-methoxy-5-methylphenyl)-2-methylpropyl]urea.
What is the SMILES notation for 1-amino-3-[2-(2-methoxy-5-methylphenyl)-2-methylpropyl]urea?
The canonical SMILES for 1-amino-3-[2-(2-methoxy-5-methylphenyl)-2-methylpropyl]urea is COc1ccc(C)cc1C(C)(C)CNC(=O)NN.
What is the InChIKey of 1-amino-3-[2-(2-methoxy-5-methylphenyl)-2-methylpropyl]urea?
The InChIKey is VXOHEUGNEOUSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-9-5-6-11(18-4)10(7-9)13(2,3)8-15-12(17)16-14/h5-7H,8,14H2,1-4H3,(H2,15,16,17).
What are the key properties of 1-amino-3-[2-(2-methoxy-5-methylphenyl)-2-methylpropyl]urea?
1-amino-3-[2-(2-methoxy-5-methylphenyl)-2-methylpropyl]urea has a molecular weight of 251.33 g/mol, XLogP of 1.45, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[2-(2-methoxy-5-methylphenyl)-2-methylpropyl]urea is sourced from PubChem (CID 115193138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).