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

C21H25FN3O3+ — CID 7328895

IUPACmethyl 4-(4-ethylpiperazin-4-ium-1-yl)-3-[(4-fluorobenzoyl)amino]benzoate
SMILESCC[NH+]1CCN(c2ccc(C(=O)OC)cc2NC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H24FN3O3/c1-3-24-10-12-25(13-11-24)19-9-6-16(21(27)28-2)14-18(19)23-20(26)15-4-7-17(22)8-5-15/h4-9,14H,3,10-13H2,1-2H3,(H,23,26)/p+1
InChIKeyMTCKRUZMGHBQKM-UHFFFAOYSA-O
MW386.45 g/mol
LogP1.59
Rot. Bonds5

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

methyl 4-(4-ethylpiperazin-4-ium-1-yl)-3-[(4-fluorobenzoyl)amino]benzoate (PubChem CID 7328895) has the molecular formula C21H25FN3O3+ and a molecular weight of 386.45 g/mol. Its IUPAC name is methyl 4-(4-ethylpiperazin-4-ium-1-yl)-3-[(4-fluorobenzoyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-(4-ethylpiperazin-4-ium-1-yl)-3-[(4-fluorobenzoyl)amino]benzoate
PubChem CID7328895
Molecular FormulaC21H25FN3O3+
Molecular Weight386.45 g/mol
Exact Mass386.19
IUPAC Namemethyl 4-(4-ethylpiperazin-4-ium-1-yl)-3-[(4-fluorobenzoyl)amino]benzoate
SMILESCC[NH+]1CCN(c2ccc(C(=O)OC)cc2NC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H24FN3O3/c1-3-24-10-12-25(13-11-24)19-9-6-16(21(27)28-2)14-18(19)23-20(26)15-4-7-17(22)8-5-15/h4-9,14H,3,10-13H2,1-2H3,(H,23,26)/p+1
InChIKeyMTCKRUZMGHBQKM-UHFFFAOYSA-O
XLogP1.59
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

methyl 3-[(3,5-dimethoxybenzoyl)amino]-4-(4-ethylpiperazin-4-ium-1-yl)benzoate
CID 7328875
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-[(3-methylbenzoyl)amino]benzoate
CID 7341186
ethyl 4-(4-ethylpiperazin-4-ium-1-yl)-3-(thiophene-2-carbonylamino)benzoate
CID 7328950
N-[5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-3,5-dimethoxybenzamide
CID 7491968
methyl 3-[[4-(methoxymethyl)benzoyl]amino]-4-pyrrolidin-1-ylbenzoate
CID 51337606
methyl 3-benzamido-4-(4-methylpiperazin-1-yl)benzoate
CID 6457150
N-[5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-4-nitrobenzamide
CID 7491934
4-fluoro-N-(5-fluoro-2-pyrrolidin-1-ylphenyl)benzamide
CID 113092338
methyl 4-pyrrolidin-1-yl-3-[[4-(trifluoromethoxy)benzoyl]amino]benzoate
CID 55517601
methyl 3-[(4-methoxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
CID 6456963

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-ethylpiperazin-4-ium-1-yl)-3-[(4-fluorobenzoyl)amino]benzoate?
The IUPAC name of methyl 4-(4-ethylpiperazin-4-ium-1-yl)-3-[(4-fluorobenzoyl)amino]benzoate (CID 7328895) is methyl 4-(4-ethylpiperazin-4-ium-1-yl)-3-[(4-fluorobenzoyl)amino]benzoate.
What is the SMILES notation for methyl 4-(4-ethylpiperazin-4-ium-1-yl)-3-[(4-fluorobenzoyl)amino]benzoate?
The canonical SMILES for methyl 4-(4-ethylpiperazin-4-ium-1-yl)-3-[(4-fluorobenzoyl)amino]benzoate is CC[NH+]1CCN(c2ccc(C(=O)OC)cc2NC(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of methyl 4-(4-ethylpiperazin-4-ium-1-yl)-3-[(4-fluorobenzoyl)amino]benzoate?
The InChIKey is MTCKRUZMGHBQKM-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24FN3O3/c1-3-24-10-12-25(13-11-24)19-9-6-16(21(27)28-2)14-18(19)23-20(26)15-4-7-17(22)8-5-15/h4-9,14H,3,10-13H2,1-2H3,(H,23,26)/p+1.
What are the key properties of methyl 4-(4-ethylpiperazin-4-ium-1-yl)-3-[(4-fluorobenzoyl)amino]benzoate?
methyl 4-(4-ethylpiperazin-4-ium-1-yl)-3-[(4-fluorobenzoyl)amino]benzoate has a molecular weight of 386.45 g/mol, XLogP of 1.59, 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-[(4-fluorobenzoyl)amino]benzoate is sourced from PubChem (CID 7328895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).