1-[3-(dimethylamino)propyl]-3-(4-methylphenyl)urea

C13H21N3O — CID 47103513

IUPAC1-[3-(dimethylamino)propyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NCCCN(C)C)cc1
InChIInChI=1S/C13H21N3O/c1-11-5-7-12(8-6-11)15-13(17)14-9-4-10-16(2)3/h5-8H,4,9-10H2,1-3H3,(H2,14,15,17)
InChIKeyVWEIIRRZLOQNGV-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.07
Rot. Bonds5

About 1-[3-(dimethylamino)propyl]-3-(4-methylphenyl)urea

1-[3-(dimethylamino)propyl]-3-(4-methylphenyl)urea (PubChem CID 47103513) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl]-3-(4-methylphenyl)urea
PubChem CID47103513
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name1-[3-(dimethylamino)propyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NCCCN(C)C)cc1
InChIInChI=1S/C13H21N3O/c1-11-5-7-12(8-6-11)15-13(17)14-9-4-10-16(2)3/h5-8H,4,9-10H2,1-3H3,(H2,14,15,17)
InChIKeyVWEIIRRZLOQNGV-UHFFFAOYSA-N
XLogP2.07
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(diethylamino)propyl]-3-(4-methylphenyl)urea
CID 4604027
1-[3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 108896244
1-[4-(dimethylamino)butyl]-3-[4-[[4-[4-(dimethylamino)butylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139956196
2-[2-[3-(dimethylamino)propylcarbamothioyl]hydrazinyl]-N-(4-methylphenyl)-2-oxoacetamide
CID 9214234
1-[3-(dimethylamino)propyl]-3-(4-propan-2-yloxyphenyl)urea
CID 108988372
[4-[3-(dimethylamino)propylcarbamoylamino]phenyl] ethyl carbonate
CID 108865603
1-N-[3-(dimethylamino)propyl]-4-N-(4-methylphenyl)cyclohexane-1,4-dicarboxamide
CID 109147286
1-(4-aminobutyl)-3-(4-methylphenyl)urea;hydrochloride
CID 163284843
N-[3-[3-(dimethylamino)propylcarbamoylamino]phenyl]acetamide
CID 108884144
1-(4-methylphenyl)-3-(3-sulfamoylpropyl)urea
CID 61131417
1-[2-(methylamino)ethyl]-3-(4-methylphenyl)urea
CID 62659113
1-[3-(dimethylamino)propyl]-3-[2-(4-methylphenoxy)ethyl]urea
CID 112970015

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propyl]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[3-(dimethylamino)propyl]-3-(4-methylphenyl)urea (CID 47103513) is 1-[3-(dimethylamino)propyl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[3-(dimethylamino)propyl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[3-(dimethylamino)propyl]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)NCCCN(C)C)cc1.
What is the InChIKey of 1-[3-(dimethylamino)propyl]-3-(4-methylphenyl)urea?
The InChIKey is VWEIIRRZLOQNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-11-5-7-12(8-6-11)15-13(17)14-9-4-10-16(2)3/h5-8H,4,9-10H2,1-3H3,(H2,14,15,17).
What are the key properties of 1-[3-(dimethylamino)propyl]-3-(4-methylphenyl)urea?
1-[3-(dimethylamino)propyl]-3-(4-methylphenyl)urea has a molecular weight of 235.33 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propyl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 47103513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).