1-(2-methoxyphenyl)-3-(2,4,6-trimethylanilino)urea

C17H21N3O2 — CID 2120081

IUPAC1-(2-methoxyphenyl)-3-(2,4,6-trimethylanilino)urea
SMILESCOc1ccccc1NC(=O)NNc1c(C)cc(C)cc1C
InChIInChI=1S/C17H21N3O2/c1-11-9-12(2)16(13(3)10-11)19-20-17(21)18-14-7-5-6-8-15(14)22-4/h5-10,19H,1-4H3,(H2,18,20,21)
InChIKeyRRPCYVNBEWKKBZ-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.77
Rot. Bonds4

About 1-(2-methoxyphenyl)-3-(2,4,6-trimethylanilino)urea

1-(2-methoxyphenyl)-3-(2,4,6-trimethylanilino)urea (PubChem CID 2120081) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-3-(2,4,6-trimethylanilino)urea.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-3-(2,4,6-trimethylanilino)urea
PubChem CID2120081
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name1-(2-methoxyphenyl)-3-(2,4,6-trimethylanilino)urea
SMILESCOc1ccccc1NC(=O)NNc1c(C)cc(C)cc1C
InChIInChI=1S/C17H21N3O2/c1-11-9-12(2)16(13(3)10-11)19-20-17(21)18-14-7-5-6-8-15(14)22-4/h5-10,19H,1-4H3,(H2,18,20,21)
InChIKeyRRPCYVNBEWKKBZ-UHFFFAOYSA-N
XLogP3.77
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-3-(2,4,6-trimethylanilino)urea?
The IUPAC name of 1-(2-methoxyphenyl)-3-(2,4,6-trimethylanilino)urea (CID 2120081) is 1-(2-methoxyphenyl)-3-(2,4,6-trimethylanilino)urea.
What is the SMILES notation for 1-(2-methoxyphenyl)-3-(2,4,6-trimethylanilino)urea?
The canonical SMILES for 1-(2-methoxyphenyl)-3-(2,4,6-trimethylanilino)urea is COc1ccccc1NC(=O)NNc1c(C)cc(C)cc1C.
What is the InChIKey of 1-(2-methoxyphenyl)-3-(2,4,6-trimethylanilino)urea?
The InChIKey is RRPCYVNBEWKKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-11-9-12(2)16(13(3)10-11)19-20-17(21)18-14-7-5-6-8-15(14)22-4/h5-10,19H,1-4H3,(H2,18,20,21).
What are the key properties of 1-(2-methoxyphenyl)-3-(2,4,6-trimethylanilino)urea?
1-(2-methoxyphenyl)-3-(2,4,6-trimethylanilino)urea has a molecular weight of 299.37 g/mol, XLogP of 3.77, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-3-(2,4,6-trimethylanilino)urea is sourced from PubChem (CID 2120081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).