6-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one

C17H25N3O2 — CID 66717181

IUPAC6-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(CN3CCC(N(C)C)CC3)cc2NC1=O
InChIInChI=1S/C17H25N3O2/c1-12-17(21)18-15-10-13(4-5-16(15)22-12)11-20-8-6-14(7-9-20)19(2)3/h4-5,10,12,14H,6-9,11H2,1-3H3,(H,18,21)
InChIKeyZWBJNDNUMVKDNM-UHFFFAOYSA-N
MW303.41 g/mol
LogP1.93
Rot. Bonds3

About 6-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one

6-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 66717181) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 6-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one
PubChem CID66717181
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name6-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(CN3CCC(N(C)C)CC3)cc2NC1=O
InChIInChI=1S/C17H25N3O2/c1-12-17(21)18-15-10-13(4-5-16(15)22-12)11-20-8-6-14(7-9-20)19(2)3/h4-5,10,12,14H,6-9,11H2,1-3H3,(H,18,21)
InChIKeyZWBJNDNUMVKDNM-UHFFFAOYSA-N
XLogP1.93
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one (CID 66717181) is 6-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one is CC1Oc2ccc(CN3CCC(N(C)C)CC3)cc2NC1=O.
What is the InChIKey of 6-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is ZWBJNDNUMVKDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-12-17(21)18-15-10-13(4-5-16(15)22-12)11-20-8-6-14(7-9-20)19(2)3/h4-5,10,12,14H,6-9,11H2,1-3H3,(H,18,21).
What are the key properties of 6-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one?
6-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 303.41 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 66717181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).