methyl 3-(2,2-dimethylpropanoylamino)-4-(4-methylpiperazin-4-ium-1-yl)benzoate

C18H28N3O3+ — CID 7346289

IUPACmethyl 3-(2,2-dimethylpropanoylamino)-4-(4-methylpiperazin-4-ium-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=O)C(C)(C)C)c1
InChIInChI=1S/C18H27N3O3/c1-18(2,3)17(23)19-14-12-13(16(22)24-5)6-7-15(14)21-10-8-20(4)9-11-21/h6-7,12H,8-11H2,1-5H3,(H,19,23)/p+1
InChIKeyFMEDYFLWNFVYKU-UHFFFAOYSA-O
MW334.44 g/mol
LogP0.79
Rot. Bonds3

About methyl 3-(2,2-dimethylpropanoylamino)-4-(4-methylpiperazin-4-ium-1-yl)benzoate

methyl 3-(2,2-dimethylpropanoylamino)-4-(4-methylpiperazin-4-ium-1-yl)benzoate (PubChem CID 7346289) has the molecular formula C18H28N3O3+ and a molecular weight of 334.44 g/mol. Its IUPAC name is methyl 3-(2,2-dimethylpropanoylamino)-4-(4-methylpiperazin-4-ium-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-(2,2-dimethylpropanoylamino)-4-(4-methylpiperazin-4-ium-1-yl)benzoate
PubChem CID7346289
Molecular FormulaC18H28N3O3+
Molecular Weight334.44 g/mol
Exact Mass334.21
IUPAC Namemethyl 3-(2,2-dimethylpropanoylamino)-4-(4-methylpiperazin-4-ium-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=O)C(C)(C)C)c1
InChIInChI=1S/C18H27N3O3/c1-18(2,3)17(23)19-14-12-13(16(22)24-5)6-7-15(14)21-10-8-20(4)9-11-21/h6-7,12H,8-11H2,1-5H3,(H,19,23)/p+1
InChIKeyFMEDYFLWNFVYKU-UHFFFAOYSA-O
XLogP0.79
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 3-(2,2-dimethylpropanoylamino)-4-(4-methylpiperazin-4-ium-1-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-4-(4-methylpiperazin-4-ium-1-yl)benzoate
CID 7419952
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 3-[(3,4-dimethylbenzoyl)amino]-4-(4-ethylpiperazin-4-ium-1-yl)benzoate
CID 7328907
methyl 3-[(3,5-dimethoxybenzoyl)amino]-4-(4-ethylpiperazin-4-ium-1-yl)benzoate
CID 7328875
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
methyl 3-(2-methylbutanoylamino)-4-pyrrolidin-1-ylbenzoate
CID 51337619
methyl 3-benzamido-4-(4-methylpiperazin-1-yl)benzoate
CID 6457150
methyl 3-[[(2S)-2-hydroxy-2-methylbutyl]carbamoylamino]-4-pyrrolidin-1-ylbenzoate
CID 95167988
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 3-(2,2-dimethylpropanoylamino)-4-(4-methylpiperazin-4-ium-1-yl)benzoate?
The IUPAC name of methyl 3-(2,2-dimethylpropanoylamino)-4-(4-methylpiperazin-4-ium-1-yl)benzoate (CID 7346289) is methyl 3-(2,2-dimethylpropanoylamino)-4-(4-methylpiperazin-4-ium-1-yl)benzoate.
What is the SMILES notation for methyl 3-(2,2-dimethylpropanoylamino)-4-(4-methylpiperazin-4-ium-1-yl)benzoate?
The canonical SMILES for methyl 3-(2,2-dimethylpropanoylamino)-4-(4-methylpiperazin-4-ium-1-yl)benzoate is COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=O)C(C)(C)C)c1.
What is the InChIKey of methyl 3-(2,2-dimethylpropanoylamino)-4-(4-methylpiperazin-4-ium-1-yl)benzoate?
The InChIKey is FMEDYFLWNFVYKU-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H27N3O3/c1-18(2,3)17(23)19-14-12-13(16(22)24-5)6-7-15(14)21-10-8-20(4)9-11-21/h6-7,12H,8-11H2,1-5H3,(H,19,23)/p+1.
What are the key properties of methyl 3-(2,2-dimethylpropanoylamino)-4-(4-methylpiperazin-4-ium-1-yl)benzoate?
methyl 3-(2,2-dimethylpropanoylamino)-4-(4-methylpiperazin-4-ium-1-yl)benzoate has a molecular weight of 334.44 g/mol, XLogP of 0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,2-dimethylpropanoylamino)-4-(4-methylpiperazin-4-ium-1-yl)benzoate is sourced from PubChem (CID 7346289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).