4-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-1,4-benzoxazin-3-one;hydrochloride

C18H26ClN3O3 — CID 120816015

IUPAC4-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-1,4-benzoxazin-3-one;hydrochloride
SMILESCC1(C)CN(C(=O)CCN2C(=O)COc3ccccc32)CCC1N.Cl
InChIInChI=1S/C18H25N3O3.ClH/c1-18(2)12-20(9-7-15(18)19)16(22)8-10-21-13-5-3-4-6-14(13)24-11-17(21)23;/h3-6,15H,7-12,19H2,1-2H3;1H
InChIKeyHSECQXDWCPRXGG-UHFFFAOYSA-N
MW367.88 g/mol
LogP1.81
Rot. Bonds3

About 4-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-1,4-benzoxazin-3-one;hydrochloride

4-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-1,4-benzoxazin-3-one;hydrochloride (PubChem CID 120816015) has the molecular formula C18H26ClN3O3 and a molecular weight of 367.88 g/mol. Its IUPAC name is 4-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-1,4-benzoxazin-3-one;hydrochloride.

Molecular Properties

Compound Name4-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-1,4-benzoxazin-3-one;hydrochloride
PubChem CID120816015
Molecular FormulaC18H26ClN3O3
Molecular Weight367.88 g/mol
Exact Mass367.17
IUPAC Name4-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-1,4-benzoxazin-3-one;hydrochloride
SMILESCC1(C)CN(C(=O)CCN2C(=O)COc3ccccc32)CCC1N.Cl
InChIInChI=1S/C18H25N3O3.ClH/c1-18(2)12-20(9-7-15(18)19)16(22)8-10-21-13-5-3-4-6-14(13)24-11-17(21)23;/h3-6,15H,7-12,19H2,1-2H3;1H
InChIKeyHSECQXDWCPRXGG-UHFFFAOYSA-N
XLogP1.81
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.88
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-1,4-benzoxazin-3-one;hydrochloride with MolForge

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Related Compounds

4-(3-oxo-3-piperidin-1-ylpropyl)-1,4-benzoxazin-3-one
CID 5018828
4-(3-oxo-3-piperazin-1-ylpropyl)-1,4-benzoxazin-3-one
CID 39163207
1-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]pyrrolidine-2,5-dione
CID 120817801
4-[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,4-benzoxazin-3-one
CID 86926548
N-cyclohexyl-4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperazine-1-carboxamide
CID 55575029
4-[3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-1,4-benzoxazin-3-one
CID 51205452
4-[3-oxo-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-1,4-benzoxazin-3-one
CID 17409754
4-[3-oxo-3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-1,4-benzoxazin-3-one
CID 35951831
4-[3-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one
CID 35367982
4-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 120809461
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-phenylpropan-1-one
CID 115269770
N-[(2S)-1-aminopropan-2-yl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide;hydrochloride
CID 120504850

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-1,4-benzoxazin-3-one;hydrochloride?
The IUPAC name of 4-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-1,4-benzoxazin-3-one;hydrochloride (CID 120816015) is 4-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-1,4-benzoxazin-3-one;hydrochloride.
What is the SMILES notation for 4-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-1,4-benzoxazin-3-one;hydrochloride?
The canonical SMILES for 4-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-1,4-benzoxazin-3-one;hydrochloride is CC1(C)CN(C(=O)CCN2C(=O)COc3ccccc32)CCC1N.Cl.
What is the InChIKey of 4-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-1,4-benzoxazin-3-one;hydrochloride?
The InChIKey is HSECQXDWCPRXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3.ClH/c1-18(2)12-20(9-7-15(18)19)16(22)8-10-21-13-5-3-4-6-14(13)24-11-17(21)23;/h3-6,15H,7-12,19H2,1-2H3;1H.
What are the key properties of 4-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-1,4-benzoxazin-3-one;hydrochloride?
4-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-1,4-benzoxazin-3-one;hydrochloride has a molecular weight of 367.88 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-1,4-benzoxazin-3-one;hydrochloride is sourced from PubChem (CID 120816015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).