1-[(2,3-dimethylphenoxy)methyl]-3-(1-hydroxy-2-methylpropan-2-yl)urea

C14H22N2O3 — CID 108878533

IUPAC1-[(2,3-dimethylphenoxy)methyl]-3-(1-hydroxy-2-methylpropan-2-yl)urea
SMILESCc1cccc(OCNC(=O)NC(C)(C)CO)c1C
InChIInChI=1S/C14H22N2O3/c1-10-6-5-7-12(11(10)2)19-9-15-13(18)16-14(3,4)8-17/h5-7,17H,8-9H2,1-4H3,(H2,15,16,18)
InChIKeyGFAOZQRVCGPGRH-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.71
Rot. Bonds5

About 1-[(2,3-dimethylphenoxy)methyl]-3-(1-hydroxy-2-methylpropan-2-yl)urea

1-[(2,3-dimethylphenoxy)methyl]-3-(1-hydroxy-2-methylpropan-2-yl)urea (PubChem CID 108878533) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 1-[(2,3-dimethylphenoxy)methyl]-3-(1-hydroxy-2-methylpropan-2-yl)urea.

Molecular Properties

Compound Name1-[(2,3-dimethylphenoxy)methyl]-3-(1-hydroxy-2-methylpropan-2-yl)urea
PubChem CID108878533
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name1-[(2,3-dimethylphenoxy)methyl]-3-(1-hydroxy-2-methylpropan-2-yl)urea
SMILESCc1cccc(OCNC(=O)NC(C)(C)CO)c1C
InChIInChI=1S/C14H22N2O3/c1-10-6-5-7-12(11(10)2)19-9-15-13(18)16-14(3,4)8-17/h5-7,17H,8-9H2,1-4H3,(H2,15,16,18)
InChIKeyGFAOZQRVCGPGRH-UHFFFAOYSA-N
XLogP1.71
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
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

2-(2,3-dimethylphenoxy)-N-(4-hydroxy-2-methylbutan-2-yl)acetamide
CID 115968921
1-[(2,3-dimethylphenoxy)methyl]-3-(2-ethylphenyl)urea
CID 108878458
1-[3-(dimethylamino)propyl]-3-[(2,3-dimethylphenoxy)methyl]urea
CID 108878398
1-[(2,3-dimethylphenoxy)methyl]-3-(5-methyl-2-pyridinyl)urea
CID 108878565
4-[(2,3-dimethylphenoxy)methylcarbamoylamino]benzenesulfonic acid
CID 108878223
1-[(2,3-dimethylphenoxy)methyl]-3-(5-hydroxynaphthalen-1-yl)urea
CID 108878287
1-[(2,3-dimethylphenoxy)methyl]-3-[2-(4-fluorophenyl)ethyl]urea
CID 108878491
1-[(2,3-dimethylphenoxy)methyl]-3-(4-hydroxy-2-methylphenyl)urea
CID 108878288
1-(3,4-dichlorophenyl)-3-[(2,3-dimethylphenoxy)methyl]urea
CID 108878230
1-[(2,3-dimethylphenoxy)methyl]-3-[(3-fluorophenyl)methyl]urea
CID 108878547
1-[2-(2-chlorophenyl)ethyl]-3-[(2,3-dimethylphenoxy)methyl]urea
CID 108878554
1-[(2,3-dimethylphenoxy)methyl]-3-[(3-methoxyphenyl)methyl]urea
CID 108878546

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dimethylphenoxy)methyl]-3-(1-hydroxy-2-methylpropan-2-yl)urea?
The IUPAC name of 1-[(2,3-dimethylphenoxy)methyl]-3-(1-hydroxy-2-methylpropan-2-yl)urea (CID 108878533) is 1-[(2,3-dimethylphenoxy)methyl]-3-(1-hydroxy-2-methylpropan-2-yl)urea.
What is the SMILES notation for 1-[(2,3-dimethylphenoxy)methyl]-3-(1-hydroxy-2-methylpropan-2-yl)urea?
The canonical SMILES for 1-[(2,3-dimethylphenoxy)methyl]-3-(1-hydroxy-2-methylpropan-2-yl)urea is Cc1cccc(OCNC(=O)NC(C)(C)CO)c1C.
What is the InChIKey of 1-[(2,3-dimethylphenoxy)methyl]-3-(1-hydroxy-2-methylpropan-2-yl)urea?
The InChIKey is GFAOZQRVCGPGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-10-6-5-7-12(11(10)2)19-9-15-13(18)16-14(3,4)8-17/h5-7,17H,8-9H2,1-4H3,(H2,15,16,18).
What are the key properties of 1-[(2,3-dimethylphenoxy)methyl]-3-(1-hydroxy-2-methylpropan-2-yl)urea?
1-[(2,3-dimethylphenoxy)methyl]-3-(1-hydroxy-2-methylpropan-2-yl)urea has a molecular weight of 266.34 g/mol, XLogP of 1.71, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dimethylphenoxy)methyl]-3-(1-hydroxy-2-methylpropan-2-yl)urea is sourced from PubChem (CID 108878533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).