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

C17H28N2O3 — CID 108870596

IUPAC1-(3-butoxypropyl)-3-[(2,4-dimethylphenoxy)methyl]urea
SMILESCCCCOCCCNC(=O)NCOc1ccc(C)cc1C
InChIInChI=1S/C17H28N2O3/c1-4-5-10-21-11-6-9-18-17(20)19-13-22-16-8-7-14(2)12-15(16)3/h7-8,12H,4-6,9-11,13H2,1-3H3,(H2,18,19,20)
InChIKeyZMAGCWYVCCQUCV-UHFFFAOYSA-N
MW308.42 g/mol
LogP3.15
Rot. Bonds10

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

1-(3-butoxypropyl)-3-[(2,4-dimethylphenoxy)methyl]urea (PubChem CID 108870596) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-3-[(2,4-dimethylphenoxy)methyl]urea.

Molecular Properties

Compound Name1-(3-butoxypropyl)-3-[(2,4-dimethylphenoxy)methyl]urea
PubChem CID108870596
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Name1-(3-butoxypropyl)-3-[(2,4-dimethylphenoxy)methyl]urea
SMILESCCCCOCCCNC(=O)NCOc1ccc(C)cc1C
InChIInChI=1S/C17H28N2O3/c1-4-5-10-21-11-6-9-18-17(20)19-13-22-16-8-7-14(2)12-15(16)3/h7-8,12H,4-6,9-11,13H2,1-3H3,(H2,18,19,20)
InChIKeyZMAGCWYVCCQUCV-UHFFFAOYSA-N
XLogP3.15
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.15
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-butoxypropyl)-3-[(2-tert-butyl-4-methylphenoxy)methyl]urea
CID 108877525
1-butyl-3-[2-(2,4-dimethylphenoxy)ethyl]urea
CID 112973601
1-[3-(dimethylamino)propyl]-3-[(2,4-dimethylphenoxy)methyl]urea
CID 108870723
N-[3-[(2,4-dimethylphenoxy)methylcarbamoylamino]propyl]formamide
CID 108870764
N-[3-(2,4-dimethylphenoxy)propyl]propanamide
CID 20669618
2-(2,4-dimethylphenoxy)-N-[3-(2-methoxyethoxy)propyl]acetamide
CID 134029702
N-butyl-2-(2,4-dimethylphenoxy)acetamide
CID 17142931
1-(4-butylphenyl)-3-[(2,4-dimethylphenoxy)methyl]urea
CID 108870572
1-[(2,4-dimethylphenoxy)methyl]-3-(3,4-dimethylphenyl)urea
CID 108870709
1-[2-(dimethylamino)ethyl]-3-[2-(2,4-dimethylphenoxy)ethyl]urea
CID 112973611
1-butoxybutane;1,2,4-trimethylbenzene
CID 90311214
1-[(2,4-dimethylphenoxy)methyl]-3-(1-hydroxybutan-2-yl)urea
CID 108870738

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-3-[(2,4-dimethylphenoxy)methyl]urea?
The IUPAC name of 1-(3-butoxypropyl)-3-[(2,4-dimethylphenoxy)methyl]urea (CID 108870596) is 1-(3-butoxypropyl)-3-[(2,4-dimethylphenoxy)methyl]urea.
What is the SMILES notation for 1-(3-butoxypropyl)-3-[(2,4-dimethylphenoxy)methyl]urea?
The canonical SMILES for 1-(3-butoxypropyl)-3-[(2,4-dimethylphenoxy)methyl]urea is CCCCOCCCNC(=O)NCOc1ccc(C)cc1C.
What is the InChIKey of 1-(3-butoxypropyl)-3-[(2,4-dimethylphenoxy)methyl]urea?
The InChIKey is ZMAGCWYVCCQUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O3/c1-4-5-10-21-11-6-9-18-17(20)19-13-22-16-8-7-14(2)12-15(16)3/h7-8,12H,4-6,9-11,13H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-(3-butoxypropyl)-3-[(2,4-dimethylphenoxy)methyl]urea?
1-(3-butoxypropyl)-3-[(2,4-dimethylphenoxy)methyl]urea has a molecular weight of 308.42 g/mol, XLogP of 3.15, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-3-[(2,4-dimethylphenoxy)methyl]urea is sourced from PubChem (CID 108870596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).