3-methyl-5-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1,3-benzoxazol-2-one

C16H21N3O3 — CID 110683403

IUPAC3-methyl-5-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1,3-benzoxazol-2-one
SMILESCN1CCN(C(=O)CCc2ccc3oc(=O)n(C)c3c2)CC1
InChIInChI=1S/C16H21N3O3/c1-17-7-9-19(10-8-17)15(20)6-4-12-3-5-14-13(11-12)18(2)16(21)22-14/h3,5,11H,4,6-10H2,1-2H3
InChIKeyKPXRMTJZYFXRQQ-UHFFFAOYSA-N
MW303.36 g/mol
LogP0.84
Rot. Bonds3

About 3-methyl-5-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1,3-benzoxazol-2-one

3-methyl-5-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1,3-benzoxazol-2-one (PubChem CID 110683403) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 3-methyl-5-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-methyl-5-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1,3-benzoxazol-2-one
PubChem CID110683403
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name3-methyl-5-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1,3-benzoxazol-2-one
SMILESCN1CCN(C(=O)CCc2ccc3oc(=O)n(C)c3c2)CC1
InChIInChI=1S/C16H21N3O3/c1-17-7-9-19(10-8-17)15(20)6-4-12-3-5-14-13(11-12)18(2)16(21)22-14/h3,5,11H,4,6-10H2,1-2H3
InChIKeyKPXRMTJZYFXRQQ-UHFFFAOYSA-N
XLogP0.84
TPSA58.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-5-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1,3-benzoxazol-2-one
CID 110683394
3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)propanoic acid
CID 82494222
N-butan-2-yl-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)propanamide
CID 110683389
6-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)hexanoic acid
CID 98033149
N-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)ethyl]-3-(4-methylphenyl)propanamide
CID 110792263
N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-3-phenylpropanamide
CID 110786871
ethane;1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 90907944
(E)-5-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pent-2-enoic acid
CID 116865969
3-chloro-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]propanamide
CID 115162534
5-[2-(1,4-diazepan-1-yl)ethyl]-3-methyl-1,3-benzoxazol-2-one
CID 98033822
(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylazanium
CID 143272906
N-methyl-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]carbamoyl bromide
CID 115193812

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-methyl-5-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1,3-benzoxazol-2-one (CID 110683403) is 3-methyl-5-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-methyl-5-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-methyl-5-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1,3-benzoxazol-2-one is CN1CCN(C(=O)CCc2ccc3oc(=O)n(C)c3c2)CC1.
What is the InChIKey of 3-methyl-5-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1,3-benzoxazol-2-one?
The InChIKey is KPXRMTJZYFXRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-17-7-9-19(10-8-17)15(20)6-4-12-3-5-14-13(11-12)18(2)16(21)22-14/h3,5,11H,4,6-10H2,1-2H3.
What are the key properties of 3-methyl-5-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1,3-benzoxazol-2-one?
3-methyl-5-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1,3-benzoxazol-2-one has a molecular weight of 303.36 g/mol, XLogP of 0.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 110683403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).