1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(1-hydroxybutan-2-yl)urea

C17H28N2O3 — CID 108877667

IUPAC1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(1-hydroxybutan-2-yl)urea
SMILESCCC(CO)NC(=O)NCOc1ccc(C)cc1C(C)(C)C
InChIInChI=1S/C17H28N2O3/c1-6-13(10-20)19-16(21)18-11-22-15-8-7-12(2)9-14(15)17(3,4)5/h7-9,13,20H,6,10-11H2,1-5H3,(H2,18,19,21)
InChIKeyXNOHXYXZPIOEBE-UHFFFAOYSA-N
MW308.42 g/mol
LogP2.70
Rot. Bonds6

About 1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(1-hydroxybutan-2-yl)urea

1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(1-hydroxybutan-2-yl)urea (PubChem CID 108877667) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is 1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(1-hydroxybutan-2-yl)urea.

Molecular Properties

Compound Name1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(1-hydroxybutan-2-yl)urea
PubChem CID108877667
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Name1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(1-hydroxybutan-2-yl)urea
SMILESCCC(CO)NC(=O)NCOc1ccc(C)cc1C(C)(C)C
InChIInChI=1S/C17H28N2O3/c1-6-13(10-20)19-16(21)18-11-22-15-8-7-12(2)9-14(15)17(3,4)5/h7-9,13,20H,6,10-11H2,1-5H3,(H2,18,19,21)
InChIKeyXNOHXYXZPIOEBE-UHFFFAOYSA-N
XLogP2.70
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-dimethylphenoxy)methyl]-3-(1-hydroxybutan-2-yl)urea
CID 108870738
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(4-methylphenyl)urea
CID 108877472
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(4-fluorophenyl)urea
CID 108877565
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-phenylurea
CID 108877626
N-[2-[(2-tert-butyl-4-methylphenoxy)methylcarbamoylamino]ethyl]acetamide
CID 108877729
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(3,4-dimethylphenyl)urea
CID 108877638
1-[1-(1-adamantyl)ethyl]-3-[(2-tert-butyl-4-methylphenoxy)methyl]urea
CID 108877540
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(2-hydroxy-4-methylphenyl)urea
CID 108877751
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(2,6-difluorophenyl)urea
CID 108877630
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-[3-(dimethylamino)propyl]urea
CID 108877652
1-(3-butoxypropyl)-3-[(2-tert-butyl-4-methylphenoxy)methyl]urea
CID 108877525
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-[2-(3-methylphenyl)ethyl]urea
CID 108877810

Frequently Asked Questions

What is the IUPAC name of 1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(1-hydroxybutan-2-yl)urea?
The IUPAC name of 1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(1-hydroxybutan-2-yl)urea (CID 108877667) is 1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(1-hydroxybutan-2-yl)urea.
What is the SMILES notation for 1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(1-hydroxybutan-2-yl)urea?
The canonical SMILES for 1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(1-hydroxybutan-2-yl)urea is CCC(CO)NC(=O)NCOc1ccc(C)cc1C(C)(C)C.
What is the InChIKey of 1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(1-hydroxybutan-2-yl)urea?
The InChIKey is XNOHXYXZPIOEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O3/c1-6-13(10-20)19-16(21)18-11-22-15-8-7-12(2)9-14(15)17(3,4)5/h7-9,13,20H,6,10-11H2,1-5H3,(H2,18,19,21).
What are the key properties of 1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(1-hydroxybutan-2-yl)urea?
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(1-hydroxybutan-2-yl)urea has a molecular weight of 308.42 g/mol, XLogP of 2.70, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(1-hydroxybutan-2-yl)urea is sourced from PubChem (CID 108877667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).