1-butyl-3-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-1-methylurea

C16H25ClN2O2 — CID 112977192

IUPAC1-butyl-3-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-1-methylurea
SMILESCCCCN(C)C(=O)NCCOc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C16H25ClN2O2/c1-5-6-8-19(4)16(20)18-7-9-21-14-10-12(2)15(17)13(3)11-14/h10-11H,5-9H2,1-4H3,(H,18,20)
InChIKeyRIMPBDSUMLPKNX-UHFFFAOYSA-N
MW312.84 g/mol
LogP3.78
Rot. Bonds7

About 1-butyl-3-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-1-methylurea

1-butyl-3-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-1-methylurea (PubChem CID 112977192) has the molecular formula C16H25ClN2O2 and a molecular weight of 312.84 g/mol. Its IUPAC name is 1-butyl-3-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-1-methylurea.

Molecular Properties

Compound Name1-butyl-3-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-1-methylurea
PubChem CID112977192
Molecular FormulaC16H25ClN2O2
Molecular Weight312.84 g/mol
Exact Mass312.16
IUPAC Name1-butyl-3-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-1-methylurea
SMILESCCCCN(C)C(=O)NCCOc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C16H25ClN2O2/c1-5-6-8-19(4)16(20)18-7-9-21-14-10-12(2)15(17)13(3)11-14/h10-11H,5-9H2,1-4H3,(H,18,20)
InChIKeyRIMPBDSUMLPKNX-UHFFFAOYSA-N
XLogP3.78
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.84
LogP ≤ 53.78
H-Bond Donors ≤ 51
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-chloro-3,5-dimethylphenoxy)ethyl]-1,1-diethylurea
CID 112977185
1-butyl-3-[2-(4-methoxyphenoxy)ethyl]-1-methylurea
CID 108990542
N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]butanamide
CID 113103032
3-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-butyl-1-methylurea
CID 112975151
N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-N',N'-dimethylpropane-1,3-diamine
CID 62582646
2-(4-chloro-3,5-dimethylphenoxy)-N-hexadecylacetamide
CID 3539927
2-(4-chloro-3,5-dimethylphenoxy)-N-[3-(dimethylamino)propyl]acetamide
CID 2268369
2-chloro-1,3-dimethyl-5-propoxybenzene
CID 123140196
4-(4-chloro-3,5-dimethylphenoxy)butan-2-one
CID 39246924
1-[2-(4-methoxyphenoxy)ethyl]-1-methyl-3-pentylurea
CID 86921178
N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]oxolane-2-carboxamide
CID 113103038
N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-2-(4-fluorophenyl)acetamide
CID 113103060

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-1-methylurea?
The IUPAC name of 1-butyl-3-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-1-methylurea (CID 112977192) is 1-butyl-3-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-1-methylurea.
What is the SMILES notation for 1-butyl-3-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-1-methylurea?
The canonical SMILES for 1-butyl-3-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-1-methylurea is CCCCN(C)C(=O)NCCOc1cc(C)c(Cl)c(C)c1.
What is the InChIKey of 1-butyl-3-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-1-methylurea?
The InChIKey is RIMPBDSUMLPKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2O2/c1-5-6-8-19(4)16(20)18-7-9-21-14-10-12(2)15(17)13(3)11-14/h10-11H,5-9H2,1-4H3,(H,18,20).
What are the key properties of 1-butyl-3-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-1-methylurea?
1-butyl-3-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-1-methylurea has a molecular weight of 312.84 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-1-methylurea is sourced from PubChem (CID 112977192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).