methyl 3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-4-(4-methylpiperazin-4-ium-1-yl)benzoate

C22H26N3O5+ — CID 7419952

IUPACmethyl 3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-4-(4-methylpiperazin-4-ium-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=O)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C22H25N3O5/c1-24-7-9-25(10-8-24)18-5-3-16(22(27)28-2)13-17(18)23-21(26)15-4-6-19-20(14-15)30-12-11-29-19/h3-6,13-14H,7-12H2,1-2H3,(H,23,26)/p+1
InChIKeyVFQSEBXSJPMLQE-UHFFFAOYSA-O
MW412.47 g/mol
LogP0.83
Rot. Bonds4

About methyl 3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-4-(4-methylpiperazin-4-ium-1-yl)benzoate

methyl 3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-4-(4-methylpiperazin-4-ium-1-yl)benzoate (PubChem CID 7419952) has the molecular formula C22H26N3O5+ and a molecular weight of 412.47 g/mol. Its IUPAC name is methyl 3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-4-(4-methylpiperazin-4-ium-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-4-(4-methylpiperazin-4-ium-1-yl)benzoate
PubChem CID7419952
Molecular FormulaC22H26N3O5+
Molecular Weight412.47 g/mol
Exact Mass412.19
IUPAC Namemethyl 3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-4-(4-methylpiperazin-4-ium-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=O)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C22H25N3O5/c1-24-7-9-25(10-8-24)18-5-3-16(22(27)28-2)13-17(18)23-21(26)15-4-6-19-20(14-15)30-12-11-29-19/h3-6,13-14H,7-12H2,1-2H3,(H,23,26)/p+1
InChIKeyVFQSEBXSJPMLQE-UHFFFAOYSA-O
XLogP0.83
TPSA81.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-4-(4-methylpiperazin-4-ium-1-yl)benzoate with MolForge

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Related Compounds

methyl 3-(2,2-dimethylpropanoylamino)-4-(4-methylpiperazin-4-ium-1-yl)benzoate
CID 7346289
N-(2-morpholin-4-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 2996589
N-(2-piperidin-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 2996637
methyl 3-[(3,4-dimethylbenzoyl)amino]-4-(4-ethylpiperazin-4-ium-1-yl)benzoate
CID 7328907
methyl 3-[(3,4-dimethoxybenzoyl)amino]-4-(4-ethylpiperazin-4-ium-1-yl)benzoate
CID 7346082
methyl 3-[[2-(4-methoxyphenoxy)acetyl]amino]-4-(4-methylpiperazin-4-ium-1-yl)benzoate
CID 7092448
methyl 4-(4-ethylpiperazin-4-ium-1-yl)-3-[(4-fluorobenzoyl)amino]benzoate
CID 7328895
methyl 4-(4-ethylpiperazin-4-ium-1-yl)-3-[(3-methylbenzoyl)amino]benzoate
CID 7341186
methyl 3-[(3,5-dimethoxybenzoyl)amino]-4-(4-ethylpiperazin-4-ium-1-yl)benzoate
CID 7328875
methyl 3-benzamido-4-(4-methylpiperazin-1-yl)benzoate
CID 6457150
methyl 3-[(3,5-dichloro-4-methoxybenzoyl)amino]-4-morpholin-4-ylbenzoate
CID 17336629
methyl 3-[(4-methoxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
CID 6456963

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-4-(4-methylpiperazin-4-ium-1-yl)benzoate?
The IUPAC name of methyl 3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-4-(4-methylpiperazin-4-ium-1-yl)benzoate (CID 7419952) is methyl 3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-4-(4-methylpiperazin-4-ium-1-yl)benzoate.
What is the SMILES notation for methyl 3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-4-(4-methylpiperazin-4-ium-1-yl)benzoate?
The canonical SMILES for methyl 3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-4-(4-methylpiperazin-4-ium-1-yl)benzoate is COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=O)c2ccc3c(c2)OCCO3)c1.
What is the InChIKey of methyl 3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-4-(4-methylpiperazin-4-ium-1-yl)benzoate?
The InChIKey is VFQSEBXSJPMLQE-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H25N3O5/c1-24-7-9-25(10-8-24)18-5-3-16(22(27)28-2)13-17(18)23-21(26)15-4-6-19-20(14-15)30-12-11-29-19/h3-6,13-14H,7-12H2,1-2H3,(H,23,26)/p+1.
What are the key properties of methyl 3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-4-(4-methylpiperazin-4-ium-1-yl)benzoate?
methyl 3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-4-(4-methylpiperazin-4-ium-1-yl)benzoate has a molecular weight of 412.47 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-4-(4-methylpiperazin-4-ium-1-yl)benzoate is sourced from PubChem (CID 7419952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).