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

C23H30N3O3+ — CID 7328907

IUPACmethyl 3-[(3,4-dimethylbenzoyl)amino]-4-(4-ethylpiperazin-4-ium-1-yl)benzoate
SMILESCC[NH+]1CCN(c2ccc(C(=O)OC)cc2NC(=O)c2ccc(C)c(C)c2)CC1
InChIInChI=1S/C23H29N3O3/c1-5-25-10-12-26(13-11-25)21-9-8-19(23(28)29-4)15-20(21)24-22(27)18-7-6-16(2)17(3)14-18/h6-9,14-15H,5,10-13H2,1-4H3,(H,24,27)/p+1
InChIKeyDTMNPHLHSCNGEY-UHFFFAOYSA-O
MW396.51 g/mol
LogP2.07
Rot. Bonds5

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

methyl 3-[(3,4-dimethylbenzoyl)amino]-4-(4-ethylpiperazin-4-ium-1-yl)benzoate (PubChem CID 7328907) has the molecular formula C23H30N3O3+ and a molecular weight of 396.51 g/mol. Its IUPAC name is methyl 3-[(3,4-dimethylbenzoyl)amino]-4-(4-ethylpiperazin-4-ium-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-[(3,4-dimethylbenzoyl)amino]-4-(4-ethylpiperazin-4-ium-1-yl)benzoate
PubChem CID7328907
Molecular FormulaC23H30N3O3+
Molecular Weight396.51 g/mol
Exact Mass396.23
IUPAC Namemethyl 3-[(3,4-dimethylbenzoyl)amino]-4-(4-ethylpiperazin-4-ium-1-yl)benzoate
SMILESCC[NH+]1CCN(c2ccc(C(=O)OC)cc2NC(=O)c2ccc(C)c(C)c2)CC1
InChIInChI=1S/C23H29N3O3/c1-5-25-10-12-26(13-11-25)21-9-8-19(23(28)29-4)15-20(21)24-22(27)18-7-6-16(2)17(3)14-18/h6-9,14-15H,5,10-13H2,1-4H3,(H,24,27)/p+1
InChIKeyDTMNPHLHSCNGEY-UHFFFAOYSA-O
XLogP2.07
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

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 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
methyl 3-[(3-chloro-4-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
CID 6457161
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-dimethylbenzamide
CID 7535503
N-[5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-3,5-dimethoxybenzamide
CID 7491968
methyl 3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-4-(4-methylpiperazin-4-ium-1-yl)benzoate
CID 7419952
3-chloro-N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-4-methoxybenzamide
CID 7679043
dimethyl 2-[(3,4-dimethylbenzoyl)amino]benzene-1,4-dicarboxylate
CID 4228000
N-(5-methoxy-2-morpholin-4-ylphenyl)-3,4-dimethylbenzamide
CID 17027218

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3,4-dimethylbenzoyl)amino]-4-(4-ethylpiperazin-4-ium-1-yl)benzoate?
The IUPAC name of methyl 3-[(3,4-dimethylbenzoyl)amino]-4-(4-ethylpiperazin-4-ium-1-yl)benzoate (CID 7328907) is methyl 3-[(3,4-dimethylbenzoyl)amino]-4-(4-ethylpiperazin-4-ium-1-yl)benzoate.
What is the SMILES notation for methyl 3-[(3,4-dimethylbenzoyl)amino]-4-(4-ethylpiperazin-4-ium-1-yl)benzoate?
The canonical SMILES for methyl 3-[(3,4-dimethylbenzoyl)amino]-4-(4-ethylpiperazin-4-ium-1-yl)benzoate is CC[NH+]1CCN(c2ccc(C(=O)OC)cc2NC(=O)c2ccc(C)c(C)c2)CC1.
What is the InChIKey of methyl 3-[(3,4-dimethylbenzoyl)amino]-4-(4-ethylpiperazin-4-ium-1-yl)benzoate?
The InChIKey is DTMNPHLHSCNGEY-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H29N3O3/c1-5-25-10-12-26(13-11-25)21-9-8-19(23(28)29-4)15-20(21)24-22(27)18-7-6-16(2)17(3)14-18/h6-9,14-15H,5,10-13H2,1-4H3,(H,24,27)/p+1.
What are the key properties of methyl 3-[(3,4-dimethylbenzoyl)amino]-4-(4-ethylpiperazin-4-ium-1-yl)benzoate?
methyl 3-[(3,4-dimethylbenzoyl)amino]-4-(4-ethylpiperazin-4-ium-1-yl)benzoate has a molecular weight of 396.51 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3,4-dimethylbenzoyl)amino]-4-(4-ethylpiperazin-4-ium-1-yl)benzoate is sourced from PubChem (CID 7328907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).