4-[[3-(4-ethylpiperazin-4-ium-1-carbonyl)phenyl]methyl]-1,4-benzoxazin-3-one

C22H26N3O3+ — CID 7237068

IUPAC4-[[3-(4-ethylpiperazin-4-ium-1-carbonyl)phenyl]methyl]-1,4-benzoxazin-3-one
SMILESCC[NH+]1CCN(C(=O)c2cccc(CN3C(=O)COc4ccccc43)c2)CC1
InChIInChI=1S/C22H25N3O3/c1-2-23-10-12-24(13-11-23)22(27)18-7-5-6-17(14-18)15-25-19-8-3-4-9-20(19)28-16-21(25)26/h3-9,14H,2,10-13,15-16H2,1H3/p+1
InChIKeyUMPYMAUYDFGJAU-UHFFFAOYSA-O
MW380.47 g/mol
LogP0.97
Rot. Bonds4

About 4-[[3-(4-ethylpiperazin-4-ium-1-carbonyl)phenyl]methyl]-1,4-benzoxazin-3-one

4-[[3-(4-ethylpiperazin-4-ium-1-carbonyl)phenyl]methyl]-1,4-benzoxazin-3-one (PubChem CID 7237068) has the molecular formula C22H26N3O3+ and a molecular weight of 380.47 g/mol. Its IUPAC name is 4-[[3-(4-ethylpiperazin-4-ium-1-carbonyl)phenyl]methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[[3-(4-ethylpiperazin-4-ium-1-carbonyl)phenyl]methyl]-1,4-benzoxazin-3-one
PubChem CID7237068
Molecular FormulaC22H26N3O3+
Molecular Weight380.47 g/mol
Exact Mass380.20
IUPAC Name4-[[3-(4-ethylpiperazin-4-ium-1-carbonyl)phenyl]methyl]-1,4-benzoxazin-3-one
SMILESCC[NH+]1CCN(C(=O)c2cccc(CN3C(=O)COc4ccccc43)c2)CC1
InChIInChI=1S/C22H25N3O3/c1-2-23-10-12-24(13-11-23)22(27)18-7-5-6-17(14-18)15-25-19-8-3-4-9-20(19)28-16-21(25)26/h3-9,14H,2,10-13,15-16H2,1H3/p+1
InChIKeyUMPYMAUYDFGJAU-UHFFFAOYSA-O
XLogP0.97
TPSA54.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[3-(4-ethylpiperazin-4-ium-1-carbonyl)phenyl]methyl]-1,4-benzoxazin-3-one with MolForge

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Related Compounds

propyl 3-[(3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate
CID 23411234
4-[[3-(4-benzylpiperazine-1-carbonyl)phenyl]methyl]-7-methyl-1,4-benzoxazin-3-one
CID 4002457
ethyl 1-[3-[(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoyl]piperidine-4-carboxylate
CID 4578427
4-[[3-(aminomethyl)phenyl]methyl]-1,4-benzoxazin-3-one
CID 18071020
6-methyl-4-[[3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]methyl]-1,4-benzoxazin-3-one
CID 3277029
7-methyl-4-[[4-[4-(2-methylphenyl)piperazine-1-carbonyl]phenyl]methyl]-1,4-benzoxazin-3-one
CID 3552821
methyl 4-[(3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate
CID 17047028
4-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]phenyl]methyl]-7-methyl-1,4-benzoxazin-3-one
CID 3640515
4-[(4-fluorophenyl)methyl]-6-(4-phenylpiperazine-1-carbonyl)-1,4-benzoxazin-3-one
CID 53012451
3-[(7-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-propan-2-ylbenzamide
CID 4221788
4-[(4-methoxyphenyl)methyl]-1,4-benzoxazin-3-one
CID 1431724
methanol;4-propyl-1,4-benzoxazin-3-one
CID 91005222

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-ethylpiperazin-4-ium-1-carbonyl)phenyl]methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[[3-(4-ethylpiperazin-4-ium-1-carbonyl)phenyl]methyl]-1,4-benzoxazin-3-one (CID 7237068) is 4-[[3-(4-ethylpiperazin-4-ium-1-carbonyl)phenyl]methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[[3-(4-ethylpiperazin-4-ium-1-carbonyl)phenyl]methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[[3-(4-ethylpiperazin-4-ium-1-carbonyl)phenyl]methyl]-1,4-benzoxazin-3-one is CC[NH+]1CCN(C(=O)c2cccc(CN3C(=O)COc4ccccc43)c2)CC1.
What is the InChIKey of 4-[[3-(4-ethylpiperazin-4-ium-1-carbonyl)phenyl]methyl]-1,4-benzoxazin-3-one?
The InChIKey is UMPYMAUYDFGJAU-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H25N3O3/c1-2-23-10-12-24(13-11-23)22(27)18-7-5-6-17(14-18)15-25-19-8-3-4-9-20(19)28-16-21(25)26/h3-9,14H,2,10-13,15-16H2,1H3/p+1.
What are the key properties of 4-[[3-(4-ethylpiperazin-4-ium-1-carbonyl)phenyl]methyl]-1,4-benzoxazin-3-one?
4-[[3-(4-ethylpiperazin-4-ium-1-carbonyl)phenyl]methyl]-1,4-benzoxazin-3-one has a molecular weight of 380.47 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-ethylpiperazin-4-ium-1-carbonyl)phenyl]methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 7237068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).