4-[3-(4-aminopiperidin-1-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one;hydrochloride

C17H24ClN3O3 — CID 119375541

IUPAC4-[3-(4-aminopiperidin-1-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one;hydrochloride
SMILESCC1Oc2ccccc2N(CCC(=O)N2CCC(N)CC2)C1=O.Cl
InChIInChI=1S/C17H23N3O3.ClH/c1-12-17(22)20(14-4-2-3-5-15(14)23-12)11-8-16(21)19-9-6-13(18)7-10-19;/h2-5,12-13H,6-11,18H2,1H3;1H
InChIKeyMQSJNIFZGILNAV-UHFFFAOYSA-N
MW353.85 g/mol
LogP1.56
Rot. Bonds3

About 4-[3-(4-aminopiperidin-1-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one;hydrochloride

4-[3-(4-aminopiperidin-1-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one;hydrochloride (PubChem CID 119375541) has the molecular formula C17H24ClN3O3 and a molecular weight of 353.85 g/mol. Its IUPAC name is 4-[3-(4-aminopiperidin-1-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one;hydrochloride.

Molecular Properties

Compound Name4-[3-(4-aminopiperidin-1-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one;hydrochloride
PubChem CID119375541
Molecular FormulaC17H24ClN3O3
Molecular Weight353.85 g/mol
Exact Mass353.15
IUPAC Name4-[3-(4-aminopiperidin-1-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one;hydrochloride
SMILESCC1Oc2ccccc2N(CCC(=O)N2CCC(N)CC2)C1=O.Cl
InChIInChI=1S/C17H23N3O3.ClH/c1-12-17(22)20(14-4-2-3-5-15(14)23-12)11-8-16(21)19-9-6-13(18)7-10-19;/h2-5,12-13H,6-11,18H2,1H3;1H
InChIKeyMQSJNIFZGILNAV-UHFFFAOYSA-N
XLogP1.56
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(3-aminopiperidin-1-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one;hydrochloride
CID 119380222
2-methyl-4-(3-oxo-3-piperazin-1-ylpropyl)-1,4-benzoxazin-3-one;hydrochloride
CID 119402579
4-[3-(azepan-1-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one
CID 51264814
(2R)-4-[3-(azepan-1-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one
CID 27007130
4-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one
CID 119637918
2-methyl-4-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,4-benzoxazin-3-one
CID 51264777
4-[3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one;hydrochloride
CID 120656811
(2R)-4-[3-(4-but-3-ynylpiperazin-1-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one
CID 52507586
4-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]morpholine-2-carboxylic acid
CID 119239827
2-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 18131937
(2S)-2-methyl-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 1455485
4-[3-(2,5-dimethylmorpholin-4-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one
CID 75807562

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-aminopiperidin-1-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one;hydrochloride?
The IUPAC name of 4-[3-(4-aminopiperidin-1-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one;hydrochloride (CID 119375541) is 4-[3-(4-aminopiperidin-1-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one;hydrochloride.
What is the SMILES notation for 4-[3-(4-aminopiperidin-1-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one;hydrochloride?
The canonical SMILES for 4-[3-(4-aminopiperidin-1-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one;hydrochloride is CC1Oc2ccccc2N(CCC(=O)N2CCC(N)CC2)C1=O.Cl.
What is the InChIKey of 4-[3-(4-aminopiperidin-1-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one;hydrochloride?
The InChIKey is MQSJNIFZGILNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3.ClH/c1-12-17(22)20(14-4-2-3-5-15(14)23-12)11-8-16(21)19-9-6-13(18)7-10-19;/h2-5,12-13H,6-11,18H2,1H3;1H.
What are the key properties of 4-[3-(4-aminopiperidin-1-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one;hydrochloride?
4-[3-(4-aminopiperidin-1-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one;hydrochloride has a molecular weight of 353.85 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-aminopiperidin-1-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one;hydrochloride is sourced from PubChem (CID 119375541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).