4-[3-(cyclopropylamino)propyl]-2-methyl-1,4-benzoxazin-3-one

C15H20N2O2 — CID 61387974

IUPAC4-[3-(cyclopropylamino)propyl]-2-methyl-1,4-benzoxazin-3-one
SMILESCC1Oc2ccccc2N(CCCNC2CC2)C1=O
InChIInChI=1S/C15H20N2O2/c1-11-15(18)17(10-4-9-16-12-7-8-12)13-5-2-3-6-14(13)19-11/h2-3,5-6,11-12,16H,4,7-10H2,1H3
InChIKeyHBQJKQBDSPXFCZ-UHFFFAOYSA-N
MW260.34 g/mol
LogP1.94
Rot. Bonds5

About 4-[3-(cyclopropylamino)propyl]-2-methyl-1,4-benzoxazin-3-one

4-[3-(cyclopropylamino)propyl]-2-methyl-1,4-benzoxazin-3-one (PubChem CID 61387974) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 4-[3-(cyclopropylamino)propyl]-2-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[3-(cyclopropylamino)propyl]-2-methyl-1,4-benzoxazin-3-one
PubChem CID61387974
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name4-[3-(cyclopropylamino)propyl]-2-methyl-1,4-benzoxazin-3-one
SMILESCC1Oc2ccccc2N(CCCNC2CC2)C1=O
InChIInChI=1S/C15H20N2O2/c1-11-15(18)17(10-4-9-16-12-7-8-12)13-5-2-3-6-14(13)19-11/h2-3,5-6,11-12,16H,4,7-10H2,1H3
InChIKeyHBQJKQBDSPXFCZ-UHFFFAOYSA-N
XLogP1.94
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyclopropylamino)propyl]-2-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-[3-(cyclopropylamino)propyl]-2-methyl-1,4-benzoxazin-3-one (CID 61387974) is 4-[3-(cyclopropylamino)propyl]-2-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[3-(cyclopropylamino)propyl]-2-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[3-(cyclopropylamino)propyl]-2-methyl-1,4-benzoxazin-3-one is CC1Oc2ccccc2N(CCCNC2CC2)C1=O.
What is the InChIKey of 4-[3-(cyclopropylamino)propyl]-2-methyl-1,4-benzoxazin-3-one?
The InChIKey is HBQJKQBDSPXFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-11-15(18)17(10-4-9-16-12-7-8-12)13-5-2-3-6-14(13)19-11/h2-3,5-6,11-12,16H,4,7-10H2,1H3.
What are the key properties of 4-[3-(cyclopropylamino)propyl]-2-methyl-1,4-benzoxazin-3-one?
4-[3-(cyclopropylamino)propyl]-2-methyl-1,4-benzoxazin-3-one has a molecular weight of 260.34 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyclopropylamino)propyl]-2-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 61387974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).