1-tert-butyl-3-[(2,4-dimethylphenoxy)methyl]-1-ethylurea

C16H26N2O2 — CID 108870801

IUPAC1-tert-butyl-3-[(2,4-dimethylphenoxy)methyl]-1-ethylurea
SMILESCCN(C(=O)NCOc1ccc(C)cc1C)C(C)(C)C
InChIInChI=1S/C16H26N2O2/c1-7-18(16(4,5)6)15(19)17-11-20-14-9-8-12(2)10-13(14)3/h8-10H,7,11H2,1-6H3,(H,17,19)
InChIKeyUWOCKMFRLYLBJB-UHFFFAOYSA-N
MW278.40 g/mol
LogP3.47
Rot. Bonds4

About 1-tert-butyl-3-[(2,4-dimethylphenoxy)methyl]-1-ethylurea

1-tert-butyl-3-[(2,4-dimethylphenoxy)methyl]-1-ethylurea (PubChem CID 108870801) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 1-tert-butyl-3-[(2,4-dimethylphenoxy)methyl]-1-ethylurea.

Molecular Properties

Compound Name1-tert-butyl-3-[(2,4-dimethylphenoxy)methyl]-1-ethylurea
PubChem CID108870801
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name1-tert-butyl-3-[(2,4-dimethylphenoxy)methyl]-1-ethylurea
SMILESCCN(C(=O)NCOc1ccc(C)cc1C)C(C)(C)C
InChIInChI=1S/C16H26N2O2/c1-7-18(16(4,5)6)15(19)17-11-20-14-9-8-12(2)10-13(14)3/h8-10H,7,11H2,1-6H3,(H,17,19)
InChIKeyUWOCKMFRLYLBJB-UHFFFAOYSA-N
XLogP3.47
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-tert-butyl-1-ethyl-3-[3-(2-methylphenoxy)propyl]urea
CID 108883940
1-(4-tert-butylphenyl)-3-[(2,4-dimethylphenoxy)methyl]urea
CID 108870775
1-[(2,4-dimethylphenoxy)methyl]-3-(5-methyl-2-pyridinyl)urea
CID 108870890
1-tert-butyl-1-ethyl-3-[(4-propylphenoxy)methyl]urea
CID 108879595
N-(3-aminopropyl)-N-[(2,4-dimethylphenoxy)methylcarbamoyl]formamide
CID 108870763
1-(4-aminophenyl)-3-[(2,4-dimethylphenoxy)methyl]-1-phenylurea
CID 108870728
1-[3-(dimethylamino)propyl]-3-[(2,4-dimethylphenoxy)methyl]urea
CID 108870723
1-[(2,4-dimethylphenoxy)methyl]-3-(1-hydroxybutan-2-yl)urea
CID 108870738
1-[(2,4-dimethylphenoxy)methyl]-3-(4-ethylphenyl)urea
CID 108870703
2-(2,4-dimethylphenoxy)-N-ethylacetamide
CID 965411
1-[(2,4-dimethylphenoxy)methyl]-3-(3,4-dimethylphenyl)urea
CID 108870709
N-[(2,4-dimethylphenoxy)methyl]-4-ethylpiperazine-1-carboxamide
CID 108870773

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(2,4-dimethylphenoxy)methyl]-1-ethylurea?
The IUPAC name of 1-tert-butyl-3-[(2,4-dimethylphenoxy)methyl]-1-ethylurea (CID 108870801) is 1-tert-butyl-3-[(2,4-dimethylphenoxy)methyl]-1-ethylurea.
What is the SMILES notation for 1-tert-butyl-3-[(2,4-dimethylphenoxy)methyl]-1-ethylurea?
The canonical SMILES for 1-tert-butyl-3-[(2,4-dimethylphenoxy)methyl]-1-ethylurea is CCN(C(=O)NCOc1ccc(C)cc1C)C(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-[(2,4-dimethylphenoxy)methyl]-1-ethylurea?
The InChIKey is UWOCKMFRLYLBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-7-18(16(4,5)6)15(19)17-11-20-14-9-8-12(2)10-13(14)3/h8-10H,7,11H2,1-6H3,(H,17,19).
What are the key properties of 1-tert-butyl-3-[(2,4-dimethylphenoxy)methyl]-1-ethylurea?
1-tert-butyl-3-[(2,4-dimethylphenoxy)methyl]-1-ethylurea has a molecular weight of 278.40 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(2,4-dimethylphenoxy)methyl]-1-ethylurea is sourced from PubChem (CID 108870801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).