3-[2-[(4-chloro-2,6-dimethylphenyl)methylamino]ethyl]-1,1-dimethylurea

C14H22ClN3O — CID 75450544

IUPAC3-[2-[(4-chloro-2,6-dimethylphenyl)methylamino]ethyl]-1,1-dimethylurea
SMILESCc1cc(Cl)cc(C)c1CNCCNC(=O)N(C)C
InChIInChI=1S/C14H22ClN3O/c1-10-7-12(15)8-11(2)13(10)9-16-5-6-17-14(19)18(3)4/h7-8,16H,5-6,9H2,1-4H3,(H,17,19)
InChIKeyQBVKUPLCYGYASJ-UHFFFAOYSA-N
MW283.80 g/mol
LogP2.32
Rot. Bonds5

About 3-[2-[(4-chloro-2,6-dimethylphenyl)methylamino]ethyl]-1,1-dimethylurea

3-[2-[(4-chloro-2,6-dimethylphenyl)methylamino]ethyl]-1,1-dimethylurea (PubChem CID 75450544) has the molecular formula C14H22ClN3O and a molecular weight of 283.80 g/mol. Its IUPAC name is 3-[2-[(4-chloro-2,6-dimethylphenyl)methylamino]ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-[(4-chloro-2,6-dimethylphenyl)methylamino]ethyl]-1,1-dimethylurea
PubChem CID75450544
Molecular FormulaC14H22ClN3O
Molecular Weight283.80 g/mol
Exact Mass283.15
IUPAC Name3-[2-[(4-chloro-2,6-dimethylphenyl)methylamino]ethyl]-1,1-dimethylurea
SMILESCc1cc(Cl)cc(C)c1CNCCNC(=O)N(C)C
InChIInChI=1S/C14H22ClN3O/c1-10-7-12(15)8-11(2)13(10)9-16-5-6-17-14(19)18(3)4/h7-8,16H,5-6,9H2,1-4H3,(H,17,19)
InChIKeyQBVKUPLCYGYASJ-UHFFFAOYSA-N
XLogP2.32
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.80
LogP ≤ 52.32
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-chlorothiophen-2-yl)methylamino]ethyl]-1,1-dimethylurea
CID 83115789
3-[2-[(3,4-dimethylphenyl)methylamino]ethyl]-1,1-dimethylurea
CID 83116011
3-[2-[(4-cyano-2,6-difluorophenyl)methylamino]ethyl]-1,1-dimethylurea
CID 107038837
3-[2-[(4-methoxy-3-methylphenyl)methylamino]ethyl]-1,1-dimethylurea
CID 83117123
3-[2-[(4-bromo-5-methylthiophen-2-yl)methylamino]ethyl]-1,1-dimethylurea
CID 102837191
3-[2-[(2,5-dimethylpyrazol-3-yl)methylamino]ethyl]-1,1-dimethylurea
CID 83121189
3-[2-[(3,4-dibromophenyl)methylamino]ethyl]-1,1-dimethylurea
CID 113483311
2,5-dichloro-N-[2-(dimethylcarbamoylamino)ethyl]benzamide
CID 108573425
3-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]methylamino]ethyl]-1,1-dimethylurea
CID 114483056
3-[2-[[2-(2,5-dichlorophenyl)-2-hydroxyethyl]amino]ethyl]-1,1-dimethylurea
CID 83120511
3-[2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylamino]ethyl]-1,1-dimethylurea
CID 83120996
3-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]ethyl]-1,1-dimethylurea
CID 83112303

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-chloro-2,6-dimethylphenyl)methylamino]ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-[(4-chloro-2,6-dimethylphenyl)methylamino]ethyl]-1,1-dimethylurea (CID 75450544) is 3-[2-[(4-chloro-2,6-dimethylphenyl)methylamino]ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-[(4-chloro-2,6-dimethylphenyl)methylamino]ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-[(4-chloro-2,6-dimethylphenyl)methylamino]ethyl]-1,1-dimethylurea is Cc1cc(Cl)cc(C)c1CNCCNC(=O)N(C)C.
What is the InChIKey of 3-[2-[(4-chloro-2,6-dimethylphenyl)methylamino]ethyl]-1,1-dimethylurea?
The InChIKey is QBVKUPLCYGYASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O/c1-10-7-12(15)8-11(2)13(10)9-16-5-6-17-14(19)18(3)4/h7-8,16H,5-6,9H2,1-4H3,(H,17,19).
What are the key properties of 3-[2-[(4-chloro-2,6-dimethylphenyl)methylamino]ethyl]-1,1-dimethylurea?
3-[2-[(4-chloro-2,6-dimethylphenyl)methylamino]ethyl]-1,1-dimethylurea has a molecular weight of 283.80 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-chloro-2,6-dimethylphenyl)methylamino]ethyl]-1,1-dimethylurea is sourced from PubChem (CID 75450544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).