1-[(2,4-dimethylphenoxy)methyl]-3-(1-hydroxybutan-2-yl)urea

C14H22N2O3 — CID 108870738

IUPAC1-[(2,4-dimethylphenoxy)methyl]-3-(1-hydroxybutan-2-yl)urea
SMILESCCC(CO)NC(=O)NCOc1ccc(C)cc1C
InChIInChI=1S/C14H22N2O3/c1-4-12(8-17)16-14(18)15-9-19-13-6-5-10(2)7-11(13)3/h5-7,12,17H,4,8-9H2,1-3H3,(H2,15,16,18)
InChIKeyXYBDSZWZAZZDIW-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.71
Rot. Bonds6

About 1-[(2,4-dimethylphenoxy)methyl]-3-(1-hydroxybutan-2-yl)urea

1-[(2,4-dimethylphenoxy)methyl]-3-(1-hydroxybutan-2-yl)urea (PubChem CID 108870738) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 1-[(2,4-dimethylphenoxy)methyl]-3-(1-hydroxybutan-2-yl)urea.

Molecular Properties

Compound Name1-[(2,4-dimethylphenoxy)methyl]-3-(1-hydroxybutan-2-yl)urea
PubChem CID108870738
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name1-[(2,4-dimethylphenoxy)methyl]-3-(1-hydroxybutan-2-yl)urea
SMILESCCC(CO)NC(=O)NCOc1ccc(C)cc1C
InChIInChI=1S/C14H22N2O3/c1-4-12(8-17)16-14(18)15-9-19-13-6-5-10(2)7-11(13)3/h5-7,12,17H,4,8-9H2,1-3H3,(H2,15,16,18)
InChIKeyXYBDSZWZAZZDIW-UHFFFAOYSA-N
XLogP1.71
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.71
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-tert-butyl-4-methylphenoxy)methyl]-3-(1-hydroxybutan-2-yl)urea
CID 108877667
1-[2-(2,4-dimethylphenyl)ethyl]-3-(1-hydroxybutan-2-yl)urea
CID 48718367
1-[(2,4-dimethylphenoxy)methyl]-3-(4-ethylphenyl)urea
CID 108870703
1-[(2,4-dimethylphenoxy)methyl]-3-(3,4-dimethylphenyl)urea
CID 108870709
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-(1-hydroxybutan-2-yl)-3-[1-(2-methoxy-5-methylphenyl)ethyl]urea
CID 110892420
1-(4-butylphenyl)-3-[(2,4-dimethylphenoxy)methyl]urea
CID 108870572
1-[3-(dimethylamino)propyl]-3-[(2,4-dimethylphenoxy)methyl]urea
CID 108870723
3-(2,4-dimethylphenoxy)-N-(1-hydroxypentan-3-yl)propanamide
CID 115735175
3-[(2,4-dimethylphenoxy)methylcarbamoylamino]benzoic acid
CID 108870540
1-(3-butoxypropyl)-3-[(2,4-dimethylphenoxy)methyl]urea
CID 108870596

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethylphenoxy)methyl]-3-(1-hydroxybutan-2-yl)urea?
The IUPAC name of 1-[(2,4-dimethylphenoxy)methyl]-3-(1-hydroxybutan-2-yl)urea (CID 108870738) is 1-[(2,4-dimethylphenoxy)methyl]-3-(1-hydroxybutan-2-yl)urea.
What is the SMILES notation for 1-[(2,4-dimethylphenoxy)methyl]-3-(1-hydroxybutan-2-yl)urea?
The canonical SMILES for 1-[(2,4-dimethylphenoxy)methyl]-3-(1-hydroxybutan-2-yl)urea is CCC(CO)NC(=O)NCOc1ccc(C)cc1C.
What is the InChIKey of 1-[(2,4-dimethylphenoxy)methyl]-3-(1-hydroxybutan-2-yl)urea?
The InChIKey is XYBDSZWZAZZDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-4-12(8-17)16-14(18)15-9-19-13-6-5-10(2)7-11(13)3/h5-7,12,17H,4,8-9H2,1-3H3,(H2,15,16,18).
What are the key properties of 1-[(2,4-dimethylphenoxy)methyl]-3-(1-hydroxybutan-2-yl)urea?
1-[(2,4-dimethylphenoxy)methyl]-3-(1-hydroxybutan-2-yl)urea has a molecular weight of 266.34 g/mol, XLogP of 1.71, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethylphenoxy)methyl]-3-(1-hydroxybutan-2-yl)urea is sourced from PubChem (CID 108870738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).