3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2H-1,3-benzoxazin-4-one;dihydrochloride

C23H31Cl2N3O3 — CID 139612892

IUPAC3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2H-1,3-benzoxazin-4-one;dihydrochloride
SMILESCOc1ccccc1N1CCN(CCCCN2COc3ccccc3C2=O)CC1.Cl.Cl
InChIInChI=1S/C23H29N3O3.2ClH/c1-28-22-11-5-3-9-20(22)25-16-14-24(15-17-25)12-6-7-13-26-18-29-21-10-4-2-8-19(21)23(26)27;;/h2-5,8-11H,6-7,12-18H2,1H3;2*1H
InChIKeyKHDXDHVWCJIVLV-UHFFFAOYSA-N
MW468.43 g/mol
LogP3.93
Rot. Bonds7

About 3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2H-1,3-benzoxazin-4-one;dihydrochloride

3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2H-1,3-benzoxazin-4-one;dihydrochloride (PubChem CID 139612892) has the molecular formula C23H31Cl2N3O3 and a molecular weight of 468.43 g/mol. Its IUPAC name is 3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2H-1,3-benzoxazin-4-one;dihydrochloride.

Molecular Properties

Compound Name3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2H-1,3-benzoxazin-4-one;dihydrochloride
PubChem CID139612892
Molecular FormulaC23H31Cl2N3O3
Molecular Weight468.43 g/mol
Exact Mass467.17
IUPAC Name3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2H-1,3-benzoxazin-4-one;dihydrochloride
SMILESCOc1ccccc1N1CCN(CCCCN2COc3ccccc3C2=O)CC1.Cl.Cl
InChIInChI=1S/C23H29N3O3.2ClH/c1-28-22-11-5-3-9-20(22)25-16-14-24(15-17-25)12-6-7-13-26-18-29-21-10-4-2-8-19(21)23(26)27;;/h2-5,8-11H,6-7,12-18H2,1H3;2*1H
InChIKeyKHDXDHVWCJIVLV-UHFFFAOYSA-N
XLogP3.93
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.43
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-3,4-dihydroisoquinolin-1-one
CID 44582187
2-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]isoindole-1,3-dione
CID 139959232
3-[2-(4-phenylpiperazin-1-yl)ethyl]-2H-1,3-benzoxazin-4-one;dihydrochloride
CID 139612889
2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]isoindole-1,3-dione
CID 19972356
5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one;hydrate;hydrochloride
CID 19881087
1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyrrolidin-2-one
CID 47520269
2-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]isoindole-1,3-dione
CID 10323108
3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-amine
CID 10467259
3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one
CID 177381139
4-[4-(2-methoxyphenyl)piperazin-1-yl]butanenitrile
CID 586071
3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one
CID 10714877
1-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-4,4,6,6-tetramethylazepan-2-one
CID 139624835

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2H-1,3-benzoxazin-4-one;dihydrochloride?
The IUPAC name of 3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2H-1,3-benzoxazin-4-one;dihydrochloride (CID 139612892) is 3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2H-1,3-benzoxazin-4-one;dihydrochloride.
What is the SMILES notation for 3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2H-1,3-benzoxazin-4-one;dihydrochloride?
The canonical SMILES for 3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2H-1,3-benzoxazin-4-one;dihydrochloride is COc1ccccc1N1CCN(CCCCN2COc3ccccc3C2=O)CC1.Cl.Cl.
What is the InChIKey of 3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2H-1,3-benzoxazin-4-one;dihydrochloride?
The InChIKey is KHDXDHVWCJIVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3.2ClH/c1-28-22-11-5-3-9-20(22)25-16-14-24(15-17-25)12-6-7-13-26-18-29-21-10-4-2-8-19(21)23(26)27;;/h2-5,8-11H,6-7,12-18H2,1H3;2*1H.
What are the key properties of 3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2H-1,3-benzoxazin-4-one;dihydrochloride?
3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2H-1,3-benzoxazin-4-one;dihydrochloride has a molecular weight of 468.43 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2H-1,3-benzoxazin-4-one;dihydrochloride is sourced from PubChem (CID 139612892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).