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

C19H24ClN5O3 — CID 120877849

IUPAC4-[3-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one;hydrochloride
SMILESCl.Cn1ccnc1C1CNCCN1C(=O)CCN1C(=O)COc2ccccc21
InChIInChI=1S/C19H23N5O3.ClH/c1-22-10-8-21-19(22)15-12-20-7-11-24(15)17(25)6-9-23-14-4-2-3-5-16(14)27-13-18(23)26;/h2-5,8,10,15,20H,6-7,9,11-13H2,1H3;1H
InChIKeyFQMJKGJVOCDALC-UHFFFAOYSA-N
MW405.89 g/mol
LogP1.13
Rot. Bonds4

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

4-[3-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one;hydrochloride (PubChem CID 120877849) has the molecular formula C19H24ClN5O3 and a molecular weight of 405.89 g/mol. Its IUPAC name is 4-[3-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one;hydrochloride.

Molecular Properties

Compound Name4-[3-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one;hydrochloride
PubChem CID120877849
Molecular FormulaC19H24ClN5O3
Molecular Weight405.89 g/mol
Exact Mass405.16
IUPAC Name4-[3-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one;hydrochloride
SMILESCl.Cn1ccnc1C1CNCCN1C(=O)CCN1C(=O)COc2ccccc21
InChIInChI=1S/C19H23N5O3.ClH/c1-22-10-8-21-19(22)15-12-20-7-11-24(15)17(25)6-9-23-14-4-2-3-5-16(14)27-13-18(23)26;/h2-5,8,10,15,20H,6-7,9,11-13H2,1H3;1H
InChIKeyFQMJKGJVOCDALC-UHFFFAOYSA-N
XLogP1.13
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[3-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one;hydrochloride with MolForge

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Related Compounds

2-methyl-4-[3-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one
CID 120880826
4-[3-[2-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one
CID 120802372
1-methyl-3-[3-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-oxopropyl]benzimidazol-2-one
CID 120879868
1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-phenylsulfanylpropan-1-one
CID 120879518
4-(3-oxo-3-piperazin-1-ylpropyl)-1,4-benzoxazin-3-one
CID 39163207
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone
CID 120879066
3-(2-chlorophenyl)sulfanyl-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]propan-1-one;hydrochloride
CID 120878635
3-[3-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one;hydrochloride
CID 120878575
3-(2-methoxyphenyl)-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]propan-1-one;hydrochloride
CID 120880881
2-(2-fluorophenyl)-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone;hydrochloride
CID 120879127
2-(2-methoxyphenyl)-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone;hydrochloride
CID 120878371
2-(2,6-dichlorophenyl)-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone;hydrochloride
CID 120880473

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one;hydrochloride?
The IUPAC name of 4-[3-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one;hydrochloride (CID 120877849) is 4-[3-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one;hydrochloride.
What is the SMILES notation for 4-[3-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one;hydrochloride?
The canonical SMILES for 4-[3-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one;hydrochloride is Cl.Cn1ccnc1C1CNCCN1C(=O)CCN1C(=O)COc2ccccc21.
What is the InChIKey of 4-[3-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one;hydrochloride?
The InChIKey is FQMJKGJVOCDALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3.ClH/c1-22-10-8-21-19(22)15-12-20-7-11-24(15)17(25)6-9-23-14-4-2-3-5-16(14)27-13-18(23)26;/h2-5,8,10,15,20H,6-7,9,11-13H2,1H3;1H.
What are the key properties of 4-[3-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one;hydrochloride?
4-[3-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one;hydrochloride has a molecular weight of 405.89 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one;hydrochloride is sourced from PubChem (CID 120877849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).