1-tert-butyl-3-[(2,4-dichlorophenoxy)methyl]urea

C12H16Cl2N2O2 — CID 108880884

IUPAC1-tert-butyl-3-[(2,4-dichlorophenoxy)methyl]urea
SMILESCC(C)(C)NC(=O)NCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H16Cl2N2O2/c1-12(2,3)16-11(17)15-7-18-10-5-4-8(13)6-9(10)14/h4-6H,7H2,1-3H3,(H2,15,16,17)
InChIKeyHLHSKLLTUDYHOV-UHFFFAOYSA-N
MW291.18 g/mol
LogP3.43
Rot. Bonds3

About 1-tert-butyl-3-[(2,4-dichlorophenoxy)methyl]urea

1-tert-butyl-3-[(2,4-dichlorophenoxy)methyl]urea (PubChem CID 108880884) has the molecular formula C12H16Cl2N2O2 and a molecular weight of 291.18 g/mol. Its IUPAC name is 1-tert-butyl-3-[(2,4-dichlorophenoxy)methyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[(2,4-dichlorophenoxy)methyl]urea
PubChem CID108880884
Molecular FormulaC12H16Cl2N2O2
Molecular Weight291.18 g/mol
Exact Mass290.06
IUPAC Name1-tert-butyl-3-[(2,4-dichlorophenoxy)methyl]urea
SMILESCC(C)(C)NC(=O)NCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H16Cl2N2O2/c1-12(2,3)16-11(17)15-7-18-10-5-4-8(13)6-9(10)14/h4-6H,7H2,1-3H3,(H2,15,16,17)
InChIKeyHLHSKLLTUDYHOV-UHFFFAOYSA-N
XLogP3.43
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.18
LogP ≤ 53.43
H-Bond Donors ≤ 52
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-[(2,4-dichlorophenoxy)methyl]-3-ethylurea
CID 108880980
N-(tert-butylcarbamoyl)-2-(2,4-dichlorophenoxy)acetamide
CID 2640450
ethyl 2-[(2,4-dichlorophenoxy)methylcarbamoylamino]acetate
CID 108881148
1-[(2,4-dichlorophenoxy)methyl]-3-(2-hydroxypropyl)urea
CID 108880979
1-[(4-chlorophenyl)methyl]-3-[(2,4-dichlorophenoxy)methyl]urea
CID 108880889
1-[(2,4-dichlorophenoxy)methyl]-3-(2,6-dimethylphenyl)urea
CID 108881118
1-[(2,4-dichlorophenoxy)methyl]-3-(1-phenylethyl)urea
CID 108880890
1-[(2,4-dichlorophenoxy)methyl]-3-(3,4-dichlorophenyl)urea
CID 108880841
1-[(2,4-dichlorophenoxy)methyl]-3-(2-hydroxyphenyl)urea
CID 108880931
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2,4-dichlorophenoxy)methyl]urea
CID 108881068
3-[(2,4-dichlorophenoxy)methylcarbamoylamino]benzoic acid
CID 108880826
1-[(2,4-dichlorophenoxy)methyl]-3-[(2-methylphenyl)methyl]urea
CID 108881154

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(2,4-dichlorophenoxy)methyl]urea?
The IUPAC name of 1-tert-butyl-3-[(2,4-dichlorophenoxy)methyl]urea (CID 108880884) is 1-tert-butyl-3-[(2,4-dichlorophenoxy)methyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[(2,4-dichlorophenoxy)methyl]urea?
The canonical SMILES for 1-tert-butyl-3-[(2,4-dichlorophenoxy)methyl]urea is CC(C)(C)NC(=O)NCOc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-tert-butyl-3-[(2,4-dichlorophenoxy)methyl]urea?
The InChIKey is HLHSKLLTUDYHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2N2O2/c1-12(2,3)16-11(17)15-7-18-10-5-4-8(13)6-9(10)14/h4-6H,7H2,1-3H3,(H2,15,16,17).
What are the key properties of 1-tert-butyl-3-[(2,4-dichlorophenoxy)methyl]urea?
1-tert-butyl-3-[(2,4-dichlorophenoxy)methyl]urea has a molecular weight of 291.18 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(2,4-dichlorophenoxy)methyl]urea is sourced from PubChem (CID 108880884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).