methyl 4-(4-ethylpiperazin-4-ium-1-yl)-3-[(3-methylbenzoyl)amino]benzoate

C22H28N3O3+ — CID 7341186

IUPACmethyl 4-(4-ethylpiperazin-4-ium-1-yl)-3-[(3-methylbenzoyl)amino]benzoate
SMILESCC[NH+]1CCN(c2ccc(C(=O)OC)cc2NC(=O)c2cccc(C)c2)CC1
InChIInChI=1S/C22H27N3O3/c1-4-24-10-12-25(13-11-24)20-9-8-18(22(27)28-3)15-19(20)23-21(26)17-7-5-6-16(2)14-17/h5-9,14-15H,4,10-13H2,1-3H3,(H,23,26)/p+1
InChIKeyKOIMCHCADQFCGO-UHFFFAOYSA-O
MW382.48 g/mol
LogP1.76
Rot. Bonds5

About methyl 4-(4-ethylpiperazin-4-ium-1-yl)-3-[(3-methylbenzoyl)amino]benzoate

methyl 4-(4-ethylpiperazin-4-ium-1-yl)-3-[(3-methylbenzoyl)amino]benzoate (PubChem CID 7341186) has the molecular formula C22H28N3O3+ and a molecular weight of 382.48 g/mol. Its IUPAC name is methyl 4-(4-ethylpiperazin-4-ium-1-yl)-3-[(3-methylbenzoyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-(4-ethylpiperazin-4-ium-1-yl)-3-[(3-methylbenzoyl)amino]benzoate
PubChem CID7341186
Molecular FormulaC22H28N3O3+
Molecular Weight382.48 g/mol
Exact Mass382.21
IUPAC Namemethyl 4-(4-ethylpiperazin-4-ium-1-yl)-3-[(3-methylbenzoyl)amino]benzoate
SMILESCC[NH+]1CCN(c2ccc(C(=O)OC)cc2NC(=O)c2cccc(C)c2)CC1
InChIInChI=1S/C22H27N3O3/c1-4-24-10-12-25(13-11-24)20-9-8-18(22(27)28-3)15-19(20)23-21(26)17-7-5-6-16(2)14-17/h5-9,14-15H,4,10-13H2,1-3H3,(H,23,26)/p+1
InChIKeyKOIMCHCADQFCGO-UHFFFAOYSA-O
XLogP1.76
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 4-(4-ethylpiperazin-4-ium-1-yl)-3-[(3-methylbenzoyl)amino]benzoate with MolForge

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Related Compounds

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 4-(4-ethylpiperazin-4-ium-1-yl)-3-[(4-fluorobenzoyl)amino]benzoate
CID 7328895
methyl 3-[(3,5-dimethoxybenzoyl)amino]-4-(4-ethylpiperazin-4-ium-1-yl)benzoate
CID 7328875
N-[5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-3,5-dimethylbenzamide
CID 7535503
ethyl 4-(4-ethylpiperazin-4-ium-1-yl)-3-(thiophene-2-carbonylamino)benzoate
CID 7328950
methyl 3-[(3-iodobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
CID 6457104
methyl 4-(4-benzoylpiperazin-1-yl)-3-[(3,5-dimethylbenzoyl)amino]benzoate
CID 17091506
methyl 3-benzamido-4-(4-methylpiperazin-1-yl)benzoate
CID 6457150
N-[5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 7491939
methyl 3-[(3-nitrobenzoyl)amino]-4-pyrrolidin-1-ylbenzoate
CID 55516795
methyl 3-[[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]carbamoyl]benzoate
CID 52636806

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-ethylpiperazin-4-ium-1-yl)-3-[(3-methylbenzoyl)amino]benzoate?
The IUPAC name of methyl 4-(4-ethylpiperazin-4-ium-1-yl)-3-[(3-methylbenzoyl)amino]benzoate (CID 7341186) is methyl 4-(4-ethylpiperazin-4-ium-1-yl)-3-[(3-methylbenzoyl)amino]benzoate.
What is the SMILES notation for methyl 4-(4-ethylpiperazin-4-ium-1-yl)-3-[(3-methylbenzoyl)amino]benzoate?
The canonical SMILES for methyl 4-(4-ethylpiperazin-4-ium-1-yl)-3-[(3-methylbenzoyl)amino]benzoate is CC[NH+]1CCN(c2ccc(C(=O)OC)cc2NC(=O)c2cccc(C)c2)CC1.
What is the InChIKey of methyl 4-(4-ethylpiperazin-4-ium-1-yl)-3-[(3-methylbenzoyl)amino]benzoate?
The InChIKey is KOIMCHCADQFCGO-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H27N3O3/c1-4-24-10-12-25(13-11-24)20-9-8-18(22(27)28-3)15-19(20)23-21(26)17-7-5-6-16(2)14-17/h5-9,14-15H,4,10-13H2,1-3H3,(H,23,26)/p+1.
What are the key properties of methyl 4-(4-ethylpiperazin-4-ium-1-yl)-3-[(3-methylbenzoyl)amino]benzoate?
methyl 4-(4-ethylpiperazin-4-ium-1-yl)-3-[(3-methylbenzoyl)amino]benzoate has a molecular weight of 382.48 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-ethylpiperazin-4-ium-1-yl)-3-[(3-methylbenzoyl)amino]benzoate is sourced from PubChem (CID 7341186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).