2-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one;hydrochloride

C16H22ClN3O3 — CID 120810258

IUPAC2-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one;hydrochloride
SMILESCC1(CN)CCN(C(=O)CC2Oc3ccccc3NC2=O)C1.Cl
InChIInChI=1S/C16H21N3O3.ClH/c1-16(9-17)6-7-19(10-16)14(20)8-13-15(21)18-11-4-2-3-5-12(11)22-13;/h2-5,13H,6-10,17H2,1H3,(H,18,21);1H
InChIKeyMWJZGVHEEIBKSR-UHFFFAOYSA-N
MW339.82 g/mol
LogP1.40
Rot. Bonds3

About 2-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one;hydrochloride

2-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one;hydrochloride (PubChem CID 120810258) has the molecular formula C16H22ClN3O3 and a molecular weight of 339.82 g/mol. Its IUPAC name is 2-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one;hydrochloride.

Molecular Properties

Compound Name2-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one;hydrochloride
PubChem CID120810258
Molecular FormulaC16H22ClN3O3
Molecular Weight339.82 g/mol
Exact Mass339.13
IUPAC Name2-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one;hydrochloride
SMILESCC1(CN)CCN(C(=O)CC2Oc3ccccc3NC2=O)C1.Cl
InChIInChI=1S/C16H21N3O3.ClH/c1-16(9-17)6-7-19(10-16)14(20)8-13-15(21)18-11-4-2-3-5-12(11)22-13;/h2-5,13H,6-10,17H2,1H3,(H,18,21);1H
InChIKeyMWJZGVHEEIBKSR-UHFFFAOYSA-N
XLogP1.40
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one;hydrochloride with MolForge

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Related Compounds

(2R)-2-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazin-3-one
CID 51409579
(6R)-6-methyl-4-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]morpholine-2-carboxylic acid
CID 120536257
methyl (2S)-4-[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]thiomorpholine-2-carboxylate
CID 9272612
(2R,3R)-2-methyl-1-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]piperidine-3-carboxylic acid
CID 122114993
4-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 120809461
N-(4-methylpiperazin-1-yl)-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 9205856
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4-phenylcyclohexyl)ethanone
CID 120805459
N-(4-methylpiperazin-1-yl)-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 9205859
2-[2-[4-(3-bromophenyl)piperidin-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one
CID 139005515
(2R)-2-[2-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one
CID 9183407
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-cyclohexylethanone;hydrochloride
CID 120805178
(2R)-2-[2-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one
CID 92612754

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one;hydrochloride?
The IUPAC name of 2-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one;hydrochloride (CID 120810258) is 2-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one;hydrochloride.
What is the SMILES notation for 2-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one;hydrochloride?
The canonical SMILES for 2-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one;hydrochloride is CC1(CN)CCN(C(=O)CC2Oc3ccccc3NC2=O)C1.Cl.
What is the InChIKey of 2-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one;hydrochloride?
The InChIKey is MWJZGVHEEIBKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3.ClH/c1-16(9-17)6-7-19(10-16)14(20)8-13-15(21)18-11-4-2-3-5-12(11)22-13;/h2-5,13H,6-10,17H2,1H3,(H,18,21);1H.
What are the key properties of 2-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one;hydrochloride?
2-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one;hydrochloride has a molecular weight of 339.82 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one;hydrochloride is sourced from PubChem (CID 120810258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).