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

C16H26N2O3 — CID 108879148

IUPAC1-[(3,4-dimethylphenoxy)methyl]-3-(3-propan-2-yloxypropyl)urea
SMILESCc1ccc(OCNC(=O)NCCCOC(C)C)cc1C
InChIInChI=1S/C16H26N2O3/c1-12(2)20-9-5-8-17-16(19)18-11-21-15-7-6-13(3)14(4)10-15/h6-7,10,12H,5,8-9,11H2,1-4H3,(H2,17,18,19)
InChIKeyRUEOTANEPVKQGI-UHFFFAOYSA-N
MW294.40 g/mol
LogP2.75
Rot. Bonds8

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

1-[(3,4-dimethylphenoxy)methyl]-3-(3-propan-2-yloxypropyl)urea (PubChem CID 108879148) has the molecular formula C16H26N2O3 and a molecular weight of 294.40 g/mol. Its IUPAC name is 1-[(3,4-dimethylphenoxy)methyl]-3-(3-propan-2-yloxypropyl)urea.

Molecular Properties

Compound Name1-[(3,4-dimethylphenoxy)methyl]-3-(3-propan-2-yloxypropyl)urea
PubChem CID108879148
Molecular FormulaC16H26N2O3
Molecular Weight294.40 g/mol
Exact Mass294.19
IUPAC Name1-[(3,4-dimethylphenoxy)methyl]-3-(3-propan-2-yloxypropyl)urea
SMILESCc1ccc(OCNC(=O)NCCCOC(C)C)cc1C
InChIInChI=1S/C16H26N2O3/c1-12(2)20-9-5-8-17-16(19)18-11-21-15-7-6-13(3)14(4)10-15/h6-7,10,12H,5,8-9,11H2,1-4H3,(H2,17,18,19)
InChIKeyRUEOTANEPVKQGI-UHFFFAOYSA-N
XLogP2.75
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 52.75
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'}

Analyze 1-[(3,4-dimethylphenoxy)methyl]-3-(3-propan-2-yloxypropyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3,4-dimethylphenoxy)methyl]-3-(3-methoxypropyl)urea
CID 108879016
N-[3-[(3,4-dimethylphenoxy)methylcarbamoylamino]propyl]formamide
CID 108879185
(2R)-2-(3,4-dimethylphenoxy)-N-(3-propan-2-yloxypropyl)propanamide
CID 9180877
2,4,5-trimethyl-N-(3-propan-2-yloxypropyl)benzamide
CID 100709096
1-[(3,4-dimethylphenoxy)methyl]-3-(2,6-dimethylphenyl)urea
CID 108879253
1-[(4-bromophenyl)methyl]-3-[(3,4-dimethylphenoxy)methyl]urea
CID 108879296
2-(3,4-dimethylanilino)-N-(3-propan-2-yloxypropyl)acetamide
CID 39378966
4-(3,4-dimethylphenyl)-4-oxo-N-(3-propan-2-yloxypropyl)butanamide
CID 108796702
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
2,4-dimethyl-N-(3-propan-2-yloxypropyl)benzamide
CID 56920695

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethylphenoxy)methyl]-3-(3-propan-2-yloxypropyl)urea?
The IUPAC name of 1-[(3,4-dimethylphenoxy)methyl]-3-(3-propan-2-yloxypropyl)urea (CID 108879148) is 1-[(3,4-dimethylphenoxy)methyl]-3-(3-propan-2-yloxypropyl)urea.
What is the SMILES notation for 1-[(3,4-dimethylphenoxy)methyl]-3-(3-propan-2-yloxypropyl)urea?
The canonical SMILES for 1-[(3,4-dimethylphenoxy)methyl]-3-(3-propan-2-yloxypropyl)urea is Cc1ccc(OCNC(=O)NCCCOC(C)C)cc1C.
What is the InChIKey of 1-[(3,4-dimethylphenoxy)methyl]-3-(3-propan-2-yloxypropyl)urea?
The InChIKey is RUEOTANEPVKQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-12(2)20-9-5-8-17-16(19)18-11-21-15-7-6-13(3)14(4)10-15/h6-7,10,12H,5,8-9,11H2,1-4H3,(H2,17,18,19).
What are the key properties of 1-[(3,4-dimethylphenoxy)methyl]-3-(3-propan-2-yloxypropyl)urea?
1-[(3,4-dimethylphenoxy)methyl]-3-(3-propan-2-yloxypropyl)urea has a molecular weight of 294.40 g/mol, XLogP of 2.75, 8 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-propan-2-yloxypropyl)urea is sourced from PubChem (CID 108879148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).