3-methyl-6-[3-(4-methylpiperazin-1-yl)propyl]-1,3-benzoxazol-2-one

C16H23N3O2 — CID 14751607

IUPAC3-methyl-6-[3-(4-methylpiperazin-1-yl)propyl]-1,3-benzoxazol-2-one
SMILESCN1CCN(CCCc2ccc3c(c2)oc(=O)n3C)CC1
InChIInChI=1S/C16H23N3O2/c1-17-8-10-19(11-9-17)7-3-4-13-5-6-14-15(12-13)21-16(20)18(14)2/h5-6,12H,3-4,7-11H2,1-2H3
InChIKeyVRIOKUVMVRKZIQ-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.31
Rot. Bonds4

About 3-methyl-6-[3-(4-methylpiperazin-1-yl)propyl]-1,3-benzoxazol-2-one

3-methyl-6-[3-(4-methylpiperazin-1-yl)propyl]-1,3-benzoxazol-2-one (PubChem CID 14751607) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-methyl-6-[3-(4-methylpiperazin-1-yl)propyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-methyl-6-[3-(4-methylpiperazin-1-yl)propyl]-1,3-benzoxazol-2-one
PubChem CID14751607
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name3-methyl-6-[3-(4-methylpiperazin-1-yl)propyl]-1,3-benzoxazol-2-one
SMILESCN1CCN(CCCc2ccc3c(c2)oc(=O)n3C)CC1
InChIInChI=1S/C16H23N3O2/c1-17-8-10-19(11-9-17)7-3-4-13-5-6-14-15(12-13)21-16(20)18(14)2/h5-6,12H,3-4,7-11H2,1-2H3
InChIKeyVRIOKUVMVRKZIQ-UHFFFAOYSA-N
XLogP1.31
TPSA41.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-6-[4-(4-phenylpiperidin-1-yl)butyl]-1,3-benzoxazol-2-one
CID 21474237
6-[3-(diethylamino)propyl]-3-methyl-1,3-benzoxazol-2-one
CID 14751611
6-[1-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-3-methyl-1,3-benzoxazol-2-one
CID 14751625
6-[[aminomethyl(methyl)amino]methyl]-3-methyl-1,3-benzoxazol-2-one
CID 115225940
N'-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butanehydrazide
CID 116846543
6-(azetidin-3-ylmethyl)-3-methyl-1,3-benzoxazol-2-one
CID 116925346
3-methyl-6-[[methyl(2-sulfanylethyl)amino]methyl]-1,3-benzoxazol-2-one
CID 115224142
6-(methoxymethyl)-3-methyl-1,3-benzoxazol-2-one
CID 116932265
1-ethyl-5-[3-(4-methylpiperazin-1-yl)propyl]indole
CID 170863995
2-chloro-N-[2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)ethyl]acetamide
CID 115162152
3-methyl-5-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1,3-benzoxazol-2-one
CID 110683403
N-[2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)ethyl]cyclopropanecarboxamide
CID 110792130

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[3-(4-methylpiperazin-1-yl)propyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-methyl-6-[3-(4-methylpiperazin-1-yl)propyl]-1,3-benzoxazol-2-one (CID 14751607) is 3-methyl-6-[3-(4-methylpiperazin-1-yl)propyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-methyl-6-[3-(4-methylpiperazin-1-yl)propyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-methyl-6-[3-(4-methylpiperazin-1-yl)propyl]-1,3-benzoxazol-2-one is CN1CCN(CCCc2ccc3c(c2)oc(=O)n3C)CC1.
What is the InChIKey of 3-methyl-6-[3-(4-methylpiperazin-1-yl)propyl]-1,3-benzoxazol-2-one?
The InChIKey is VRIOKUVMVRKZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-17-8-10-19(11-9-17)7-3-4-13-5-6-14-15(12-13)21-16(20)18(14)2/h5-6,12H,3-4,7-11H2,1-2H3.
What are the key properties of 3-methyl-6-[3-(4-methylpiperazin-1-yl)propyl]-1,3-benzoxazol-2-one?
3-methyl-6-[3-(4-methylpiperazin-1-yl)propyl]-1,3-benzoxazol-2-one has a molecular weight of 289.38 g/mol, XLogP of 1.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[3-(4-methylpiperazin-1-yl)propyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 14751607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).