1-[(3,4-dimethylphenoxy)methyl]-3-(3-methoxypropyl)urea

C14H22N2O3 — CID 108879016

IUPAC1-[(3,4-dimethylphenoxy)methyl]-3-(3-methoxypropyl)urea
SMILESCOCCCNC(=O)NCOc1ccc(C)c(C)c1
InChIInChI=1S/C14H22N2O3/c1-11-5-6-13(9-12(11)2)19-10-16-14(17)15-7-4-8-18-3/h5-6,9H,4,7-8,10H2,1-3H3,(H2,15,16,17)
InChIKeyLZGLJIHZGHRJSN-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.98
Rot. Bonds7

About 1-[(3,4-dimethylphenoxy)methyl]-3-(3-methoxypropyl)urea

1-[(3,4-dimethylphenoxy)methyl]-3-(3-methoxypropyl)urea (PubChem CID 108879016) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 1-[(3,4-dimethylphenoxy)methyl]-3-(3-methoxypropyl)urea.

Molecular Properties

Compound Name1-[(3,4-dimethylphenoxy)methyl]-3-(3-methoxypropyl)urea
PubChem CID108879016
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name1-[(3,4-dimethylphenoxy)methyl]-3-(3-methoxypropyl)urea
SMILESCOCCCNC(=O)NCOc1ccc(C)c(C)c1
InChIInChI=1S/C14H22N2O3/c1-11-5-6-13(9-12(11)2)19-10-16-14(17)15-7-4-8-18-3/h5-6,9H,4,7-8,10H2,1-3H3,(H2,15,16,17)
InChIKeyLZGLJIHZGHRJSN-UHFFFAOYSA-N
XLogP1.98
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3,4-dimethylphenoxy)methyl]-3-(3-propan-2-yloxypropyl)urea
CID 108879148
N-[3-[(3,4-dimethylphenoxy)methylcarbamoylamino]propyl]formamide
CID 108879185
1-[(3,4-dimethylphenoxy)methyl]-3-(2,6-dimethylphenyl)urea
CID 108879253
1-[(4-bromophenyl)methyl]-3-[(3,4-dimethylphenoxy)methyl]urea
CID 108879296
1-[2-(3,4-dimethylphenoxy)ethyl]-3-[(4-methoxyphenyl)methyl]urea
CID 112974093
N-[2-(3,4-dimethylphenoxy)ethyl]-2-methoxyethanamine;oxalic acid
CID 2865858
1-[(3,4-dimethylphenoxy)methyl]-3-pyrimidin-2-ylurea
CID 108879109
1-[2-(3,4-dimethylphenoxy)ethyl]-3-(3,4-dimethylphenyl)urea
CID 112974155
1-(3-chloropropyl)-3-[(4-methylphenoxy)methyl]urea
CID 108892893
1-[(3,4-dimethylphenoxy)methyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 108879137
N-[2-(3,4-dimethylphenoxy)ethyl]-2-ethylbutanamide
CID 113101021
1-[(3,4-dimethylphenoxy)methyl]-3-pyridin-2-ylurea
CID 108879154

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethylphenoxy)methyl]-3-(3-methoxypropyl)urea?
The IUPAC name of 1-[(3,4-dimethylphenoxy)methyl]-3-(3-methoxypropyl)urea (CID 108879016) is 1-[(3,4-dimethylphenoxy)methyl]-3-(3-methoxypropyl)urea.
What is the SMILES notation for 1-[(3,4-dimethylphenoxy)methyl]-3-(3-methoxypropyl)urea?
The canonical SMILES for 1-[(3,4-dimethylphenoxy)methyl]-3-(3-methoxypropyl)urea is COCCCNC(=O)NCOc1ccc(C)c(C)c1.
What is the InChIKey of 1-[(3,4-dimethylphenoxy)methyl]-3-(3-methoxypropyl)urea?
The InChIKey is LZGLJIHZGHRJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-11-5-6-13(9-12(11)2)19-10-16-14(17)15-7-4-8-18-3/h5-6,9H,4,7-8,10H2,1-3H3,(H2,15,16,17).
What are the key properties of 1-[(3,4-dimethylphenoxy)methyl]-3-(3-methoxypropyl)urea?
1-[(3,4-dimethylphenoxy)methyl]-3-(3-methoxypropyl)urea has a molecular weight of 266.34 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethylphenoxy)methyl]-3-(3-methoxypropyl)urea is sourced from PubChem (CID 108879016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).