3-[2-(4-phenylpiperazin-1-yl)ethyl]-2H-1,3-benzoxazin-4-one;dihydrochloride

C20H25Cl2N3O2 — CID 139612889

IUPAC3-[2-(4-phenylpiperazin-1-yl)ethyl]-2H-1,3-benzoxazin-4-one;dihydrochloride
SMILESCl.Cl.O=C1c2ccccc2OCN1CCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H23N3O2.2ClH/c24-20-18-8-4-5-9-19(18)25-16-23(20)15-12-21-10-13-22(14-11-21)17-6-2-1-3-7-17;;/h1-9H,10-16H2;2*1H
InChIKeyDOTYZURKAQZZRM-UHFFFAOYSA-N
MW410.35 g/mol
LogP3.14
Rot. Bonds4

About 3-[2-(4-phenylpiperazin-1-yl)ethyl]-2H-1,3-benzoxazin-4-one;dihydrochloride

3-[2-(4-phenylpiperazin-1-yl)ethyl]-2H-1,3-benzoxazin-4-one;dihydrochloride (PubChem CID 139612889) has the molecular formula C20H25Cl2N3O2 and a molecular weight of 410.35 g/mol. Its IUPAC name is 3-[2-(4-phenylpiperazin-1-yl)ethyl]-2H-1,3-benzoxazin-4-one;dihydrochloride.

Molecular Properties

Compound Name3-[2-(4-phenylpiperazin-1-yl)ethyl]-2H-1,3-benzoxazin-4-one;dihydrochloride
PubChem CID139612889
Molecular FormulaC20H25Cl2N3O2
Molecular Weight410.35 g/mol
Exact Mass409.13
IUPAC Name3-[2-(4-phenylpiperazin-1-yl)ethyl]-2H-1,3-benzoxazin-4-one;dihydrochloride
SMILESCl.Cl.O=C1c2ccccc2OCN1CCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H23N3O2.2ClH/c24-20-18-8-4-5-9-19(18)25-16-23(20)15-12-21-10-13-22(14-11-21)17-6-2-1-3-7-17;;/h1-9H,10-16H2;2*1H
InChIKeyDOTYZURKAQZZRM-UHFFFAOYSA-N
XLogP3.14
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.35
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-2H-1,3-benzoxazin-4-one
CID 19027040
3-(3-bromopropyl)-2H-1,3-benzoxazin-4-one
CID 89084874
2-[4-(4-phenylpiperazin-1-yl)butyl]-3H-isoindol-1-one;dihydrochloride
CID 42626219
bis[2-(4-oxo-2H-1,3-benzoxazin-3-yl)ethyl] carbonate
CID 54438353
2-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]isoindole-1,3-dione;hydrochloride
CID 3088495
4-(4-oxo-2H-1,3-benzoxazin-3-yl)butyl methanesulfonate
CID 19027043
1-phenyl-3-[3-(4-phenylpiperazin-1-yl)propyl]imidazolidin-2-one;hydrochloride
CID 19102619
4-[2-(4-phenylpiperazin-1-yl)ethyl]thiomorpholine
CID 91828439
3,8-dimethyl-4-[4-(4-phenylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one
CID 18328024
4-[(4-phenylpiperazin-1-yl)methyl]-1,4-benzoxazin-3-one
CID 2729860
2-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]isoindole-1,3-dione
CID 69480980
2-[2-(4-methylpiperazin-1-yl)ethyl]-3,4-dihydroisoquinolin-1-one
CID 115873461

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-phenylpiperazin-1-yl)ethyl]-2H-1,3-benzoxazin-4-one;dihydrochloride?
The IUPAC name of 3-[2-(4-phenylpiperazin-1-yl)ethyl]-2H-1,3-benzoxazin-4-one;dihydrochloride (CID 139612889) is 3-[2-(4-phenylpiperazin-1-yl)ethyl]-2H-1,3-benzoxazin-4-one;dihydrochloride.
What is the SMILES notation for 3-[2-(4-phenylpiperazin-1-yl)ethyl]-2H-1,3-benzoxazin-4-one;dihydrochloride?
The canonical SMILES for 3-[2-(4-phenylpiperazin-1-yl)ethyl]-2H-1,3-benzoxazin-4-one;dihydrochloride is Cl.Cl.O=C1c2ccccc2OCN1CCN1CCN(c2ccccc2)CC1.
What is the InChIKey of 3-[2-(4-phenylpiperazin-1-yl)ethyl]-2H-1,3-benzoxazin-4-one;dihydrochloride?
The InChIKey is DOTYZURKAQZZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2.2ClH/c24-20-18-8-4-5-9-19(18)25-16-23(20)15-12-21-10-13-22(14-11-21)17-6-2-1-3-7-17;;/h1-9H,10-16H2;2*1H.
What are the key properties of 3-[2-(4-phenylpiperazin-1-yl)ethyl]-2H-1,3-benzoxazin-4-one;dihydrochloride?
3-[2-(4-phenylpiperazin-1-yl)ethyl]-2H-1,3-benzoxazin-4-one;dihydrochloride has a molecular weight of 410.35 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-phenylpiperazin-1-yl)ethyl]-2H-1,3-benzoxazin-4-one;dihydrochloride is sourced from PubChem (CID 139612889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).