3-[2-[(3,4-dimethylphenyl)methylamino]ethyl]-1,1-dimethylurea

C14H23N3O — CID 83116011

IUPAC3-[2-[(3,4-dimethylphenyl)methylamino]ethyl]-1,1-dimethylurea
SMILESCc1ccc(CNCCNC(=O)N(C)C)cc1C
InChIInChI=1S/C14H23N3O/c1-11-5-6-13(9-12(11)2)10-15-7-8-16-14(18)17(3)4/h5-6,9,15H,7-8,10H2,1-4H3,(H,16,18)
InChIKeyQDIIYHXHYKTUET-UHFFFAOYSA-N
MW249.36 g/mol
LogP1.66
Rot. Bonds5

About 3-[2-[(3,4-dimethylphenyl)methylamino]ethyl]-1,1-dimethylurea

3-[2-[(3,4-dimethylphenyl)methylamino]ethyl]-1,1-dimethylurea (PubChem CID 83116011) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is 3-[2-[(3,4-dimethylphenyl)methylamino]ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-[(3,4-dimethylphenyl)methylamino]ethyl]-1,1-dimethylurea
PubChem CID83116011
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name3-[2-[(3,4-dimethylphenyl)methylamino]ethyl]-1,1-dimethylurea
SMILESCc1ccc(CNCCNC(=O)N(C)C)cc1C
InChIInChI=1S/C14H23N3O/c1-11-5-6-13(9-12(11)2)10-15-7-8-16-14(18)17(3)4/h5-6,9,15H,7-8,10H2,1-4H3,(H,16,18)
InChIKeyQDIIYHXHYKTUET-UHFFFAOYSA-N
XLogP1.66
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 51.66
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

3-[2-[(4-methoxy-3-methylphenyl)methylamino]ethyl]-1,1-dimethylurea
CID 83117123
3-[2-[(3,4-dibromophenyl)methylamino]ethyl]-1,1-dimethylurea
CID 113483311
3-[2-[(3-ethoxy-4-hydroxyphenyl)methylamino]ethyl]-1,1-dimethylurea
CID 83110402
3-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]ethyl]-1,1-dimethylurea
CID 83112303
methyl 4-[[2-(dimethylcarbamoylamino)ethylamino]methyl]benzoate
CID 83109550
3-[2-[(4-bromo-3-nitrophenyl)methylamino]ethyl]-1,1-dimethylurea
CID 83116397
3-[2-[(4-chloro-2,6-dimethylphenyl)methylamino]ethyl]-1,1-dimethylurea
CID 75450544
3-[(3,4-dimethylphenyl)methylamino]-N,N-diethylpropanamide
CID 54935720
3-[2-[(4-bromo-5-methylthiophen-2-yl)methylamino]ethyl]-1,1-dimethylurea
CID 102837191
2-[(3,4-dimethylphenyl)methylamino]-N-ethylacetamide
CID 43221669
2-[(4-bromo-3-methylphenyl)methylamino]ethylurea
CID 83109757
3-[2-[(2-methoxyphenyl)methylamino]ethyl]-1,1-dimethylurea
CID 83116563

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3,4-dimethylphenyl)methylamino]ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-[(3,4-dimethylphenyl)methylamino]ethyl]-1,1-dimethylurea (CID 83116011) is 3-[2-[(3,4-dimethylphenyl)methylamino]ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-[(3,4-dimethylphenyl)methylamino]ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-[(3,4-dimethylphenyl)methylamino]ethyl]-1,1-dimethylurea is Cc1ccc(CNCCNC(=O)N(C)C)cc1C.
What is the InChIKey of 3-[2-[(3,4-dimethylphenyl)methylamino]ethyl]-1,1-dimethylurea?
The InChIKey is QDIIYHXHYKTUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O/c1-11-5-6-13(9-12(11)2)10-15-7-8-16-14(18)17(3)4/h5-6,9,15H,7-8,10H2,1-4H3,(H,16,18).
What are the key properties of 3-[2-[(3,4-dimethylphenyl)methylamino]ethyl]-1,1-dimethylurea?
3-[2-[(3,4-dimethylphenyl)methylamino]ethyl]-1,1-dimethylurea has a molecular weight of 249.36 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3,4-dimethylphenyl)methylamino]ethyl]-1,1-dimethylurea is sourced from PubChem (CID 83116011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).