1-methyl-1-[3-(1-methylimidazol-2-yl)propyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)urea

C18H23N5O3 — CID 125436394

IUPAC1-methyl-1-[3-(1-methylimidazol-2-yl)propyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)urea
SMILESCN(CCCc1nccn1C)C(=O)Nc1ccc2c(c1)OCC(=O)N2C
InChIInChI=1S/C18H23N5O3/c1-21-10-8-19-16(21)5-4-9-22(2)18(25)20-13-6-7-14-15(11-13)26-12-17(24)23(14)3/h6-8,10-11H,4-5,9,12H2,1-3H3,(H,20,25)
InChIKeyKYAOIEZBWSXLII-UHFFFAOYSA-N
MW357.41 g/mol
LogP1.87
Rot. Bonds5

About 1-methyl-1-[3-(1-methylimidazol-2-yl)propyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)urea

1-methyl-1-[3-(1-methylimidazol-2-yl)propyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)urea (PubChem CID 125436394) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is 1-methyl-1-[3-(1-methylimidazol-2-yl)propyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)urea.

Molecular Properties

Compound Name1-methyl-1-[3-(1-methylimidazol-2-yl)propyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)urea
PubChem CID125436394
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name1-methyl-1-[3-(1-methylimidazol-2-yl)propyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)urea
SMILESCN(CCCc1nccn1C)C(=O)Nc1ccc2c(c1)OCC(=O)N2C
InChIInChI=1S/C18H23N5O3/c1-21-10-8-19-16(21)5-4-9-22(2)18(25)20-13-6-7-14-15(11-13)26-12-17(24)23(14)3/h6-8,10-11H,4-5,9,12H2,1-3H3,(H,20,25)
InChIKeyKYAOIEZBWSXLII-UHFFFAOYSA-N
XLogP1.87
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[3-(1-methylimidazol-2-yl)propyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)urea?
The IUPAC name of 1-methyl-1-[3-(1-methylimidazol-2-yl)propyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)urea (CID 125436394) is 1-methyl-1-[3-(1-methylimidazol-2-yl)propyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)urea.
What is the SMILES notation for 1-methyl-1-[3-(1-methylimidazol-2-yl)propyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)urea?
The canonical SMILES for 1-methyl-1-[3-(1-methylimidazol-2-yl)propyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)urea is CN(CCCc1nccn1C)C(=O)Nc1ccc2c(c1)OCC(=O)N2C.
What is the InChIKey of 1-methyl-1-[3-(1-methylimidazol-2-yl)propyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)urea?
The InChIKey is KYAOIEZBWSXLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-21-10-8-19-16(21)5-4-9-22(2)18(25)20-13-6-7-14-15(11-13)26-12-17(24)23(14)3/h6-8,10-11H,4-5,9,12H2,1-3H3,(H,20,25).
What are the key properties of 1-methyl-1-[3-(1-methylimidazol-2-yl)propyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)urea?
1-methyl-1-[3-(1-methylimidazol-2-yl)propyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)urea has a molecular weight of 357.41 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[3-(1-methylimidazol-2-yl)propyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)urea is sourced from PubChem (CID 125436394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).