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

C17H22N2O3 — CID 110683394

IUPAC3-methyl-5-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1,3-benzoxazol-2-one
SMILESCC1CCN(C(=O)CCc2ccc3oc(=O)n(C)c3c2)CC1
InChIInChI=1S/C17H22N2O3/c1-12-7-9-19(10-8-12)16(20)6-4-13-3-5-15-14(11-13)18(2)17(21)22-15/h3,5,11-12H,4,6-10H2,1-2H3
InChIKeyUZXYTLIREAQKGW-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.32
Rot. Bonds3

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

3-methyl-5-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1,3-benzoxazol-2-one (PubChem CID 110683394) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 3-methyl-5-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-methyl-5-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1,3-benzoxazol-2-one
PubChem CID110683394
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name3-methyl-5-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1,3-benzoxazol-2-one
SMILESCC1CCN(C(=O)CCc2ccc3oc(=O)n(C)c3c2)CC1
InChIInChI=1S/C17H22N2O3/c1-12-7-9-19(10-8-12)16(20)6-4-13-3-5-15-14(11-13)18(2)17(21)22-15/h3,5,11-12H,4,6-10H2,1-2H3
InChIKeyUZXYTLIREAQKGW-UHFFFAOYSA-N
XLogP2.32
TPSA55.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-5-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1,3-benzoxazol-2-one
CID 110683403
3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)propanoic acid
CID 82494222
3-(2-methyl-1,3-benzoxazol-5-yl)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 110390559
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
3-methyl-5-(2-piperidin-4-ylethyl)-1,3-benzoxazol-2-one
CID 116925717
2-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butanoic acid
CID 116926949
N-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)ethyl]-3-(4-methylphenyl)propanamide
CID 110792263
(E)-5-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pent-2-enoic acid
CID 116865969
5-[2-(1,4-diazepan-1-yl)ethyl]-3-methyl-1,3-benzoxazol-2-one
CID 98033822
N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]cyclopentanecarboxamide
CID 110786846
3-(4-ethylphenyl)-1-(3-methylpyrrolidin-1-yl)propan-1-one
CID 110749751

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-methyl-5-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1,3-benzoxazol-2-one (CID 110683394) is 3-methyl-5-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-methyl-5-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-methyl-5-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1,3-benzoxazol-2-one is CC1CCN(C(=O)CCc2ccc3oc(=O)n(C)c3c2)CC1.
What is the InChIKey of 3-methyl-5-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1,3-benzoxazol-2-one?
The InChIKey is UZXYTLIREAQKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-12-7-9-19(10-8-12)16(20)6-4-13-3-5-15-14(11-13)18(2)17(21)22-15/h3,5,11-12H,4,6-10H2,1-2H3.
What are the key properties of 3-methyl-5-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1,3-benzoxazol-2-one?
3-methyl-5-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1,3-benzoxazol-2-one has a molecular weight of 302.37 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 110683394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).