methyl 3-[[2-(4-methoxyphenoxy)acetyl]amino]-4-(4-methylpiperazin-4-ium-1-yl)benzoate

C22H28N3O5+ — CID 7092448

IUPACmethyl 3-[[2-(4-methoxyphenoxy)acetyl]amino]-4-(4-methylpiperazin-4-ium-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=O)COc2ccc(OC)cc2)c1
InChIInChI=1S/C22H27N3O5/c1-24-10-12-25(13-11-24)20-9-4-16(22(27)29-3)14-19(20)23-21(26)15-30-18-7-5-17(28-2)6-8-18/h4-9,14H,10-13,15H2,1-3H3,(H,23,26)/p+1
InChIKeyVQQGQOFJSQIRDD-UHFFFAOYSA-O
MW414.48 g/mol
LogP0.83
Rot. Bonds7

About methyl 3-[[2-(4-methoxyphenoxy)acetyl]amino]-4-(4-methylpiperazin-4-ium-1-yl)benzoate

methyl 3-[[2-(4-methoxyphenoxy)acetyl]amino]-4-(4-methylpiperazin-4-ium-1-yl)benzoate (PubChem CID 7092448) has the molecular formula C22H28N3O5+ and a molecular weight of 414.48 g/mol. Its IUPAC name is methyl 3-[[2-(4-methoxyphenoxy)acetyl]amino]-4-(4-methylpiperazin-4-ium-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(4-methoxyphenoxy)acetyl]amino]-4-(4-methylpiperazin-4-ium-1-yl)benzoate
PubChem CID7092448
Molecular FormulaC22H28N3O5+
Molecular Weight414.48 g/mol
Exact Mass414.20
IUPAC Namemethyl 3-[[2-(4-methoxyphenoxy)acetyl]amino]-4-(4-methylpiperazin-4-ium-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=O)COc2ccc(OC)cc2)c1
InChIInChI=1S/C22H27N3O5/c1-24-10-12-25(13-11-24)20-9-4-16(22(27)29-3)14-19(20)23-21(26)15-30-18-7-5-17(28-2)6-8-18/h4-9,14H,10-13,15H2,1-3H3,(H,23,26)/p+1
InChIKeyVQQGQOFJSQIRDD-UHFFFAOYSA-O
XLogP0.83
TPSA81.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[2-(4-methoxyphenoxy)acetyl]amino]-4-(4-methylpiperazin-4-ium-1-yl)benzoate with MolForge

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Related Compounds

methyl 4-(4-acetylpiperazin-1-yl)-3-[[2-(4-ethylphenoxy)acetyl]amino]benzoate
CID 3163535
methyl 3-[[2-(4-ethylphenoxy)acetyl]amino]-4-(4-ethylpiperazin-1-yl)benzoate
CID 4975408
methyl 3-(2,2-dimethylpropanoylamino)-4-(4-methylpiperazin-4-ium-1-yl)benzoate
CID 7346289
methyl 3-[[2-(4-methoxyphenoxy)acetyl]amino]-4-methylbenzoate
CID 806985
methyl 3-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]-4-pyrrolidin-1-ylbenzoate
CID 46515110
ethyl 4-(4-ethylpiperazin-1-yl)-3-[[2-(4-methylphenoxy)acetyl]amino]benzoate
CID 17047082
N-(5-chloro-2-morpholin-4-ylphenyl)-2-(4-methoxyphenoxy)acetamide
CID 1094305
methyl 3-[(4-methoxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
CID 6456963
methyl 3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-4-(4-methylpiperazin-4-ium-1-yl)benzoate
CID 7419952
methyl 3-[(3,5-dimethoxybenzoyl)amino]-4-(4-ethylpiperazin-4-ium-1-yl)benzoate
CID 7328875
N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-2-(3-methylphenoxy)acetamide
CID 7551877
N-(5-methoxy-2-morpholin-4-ylphenyl)-2-phenoxyacetamide
CID 6471849

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(4-methoxyphenoxy)acetyl]amino]-4-(4-methylpiperazin-4-ium-1-yl)benzoate?
The IUPAC name of methyl 3-[[2-(4-methoxyphenoxy)acetyl]amino]-4-(4-methylpiperazin-4-ium-1-yl)benzoate (CID 7092448) is methyl 3-[[2-(4-methoxyphenoxy)acetyl]amino]-4-(4-methylpiperazin-4-ium-1-yl)benzoate.
What is the SMILES notation for methyl 3-[[2-(4-methoxyphenoxy)acetyl]amino]-4-(4-methylpiperazin-4-ium-1-yl)benzoate?
The canonical SMILES for methyl 3-[[2-(4-methoxyphenoxy)acetyl]amino]-4-(4-methylpiperazin-4-ium-1-yl)benzoate is COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=O)COc2ccc(OC)cc2)c1.
What is the InChIKey of methyl 3-[[2-(4-methoxyphenoxy)acetyl]amino]-4-(4-methylpiperazin-4-ium-1-yl)benzoate?
The InChIKey is VQQGQOFJSQIRDD-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H27N3O5/c1-24-10-12-25(13-11-24)20-9-4-16(22(27)29-3)14-19(20)23-21(26)15-30-18-7-5-17(28-2)6-8-18/h4-9,14H,10-13,15H2,1-3H3,(H,23,26)/p+1.
What are the key properties of methyl 3-[[2-(4-methoxyphenoxy)acetyl]amino]-4-(4-methylpiperazin-4-ium-1-yl)benzoate?
methyl 3-[[2-(4-methoxyphenoxy)acetyl]amino]-4-(4-methylpiperazin-4-ium-1-yl)benzoate has a molecular weight of 414.48 g/mol, XLogP of 0.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(4-methoxyphenoxy)acetyl]amino]-4-(4-methylpiperazin-4-ium-1-yl)benzoate is sourced from PubChem (CID 7092448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).