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

C23H30N3O5+ — CID 7346082

IUPACmethyl 3-[(3,4-dimethoxybenzoyl)amino]-4-(4-ethylpiperazin-4-ium-1-yl)benzoate
SMILESCC[NH+]1CCN(c2ccc(C(=O)OC)cc2NC(=O)c2ccc(OC)c(OC)c2)CC1
InChIInChI=1S/C23H29N3O5/c1-5-25-10-12-26(13-11-25)19-8-6-17(23(28)31-4)14-18(19)24-22(27)16-7-9-20(29-2)21(15-16)30-3/h6-9,14-15H,5,10-13H2,1-4H3,(H,24,27)/p+1
InChIKeyAHVBFADYQHKHIX-UHFFFAOYSA-O
MW428.51 g/mol
LogP1.47
Rot. Bonds7

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

methyl 3-[(3,4-dimethoxybenzoyl)amino]-4-(4-ethylpiperazin-4-ium-1-yl)benzoate (PubChem CID 7346082) has the molecular formula C23H30N3O5+ and a molecular weight of 428.51 g/mol. Its IUPAC name is methyl 3-[(3,4-dimethoxybenzoyl)amino]-4-(4-ethylpiperazin-4-ium-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-[(3,4-dimethoxybenzoyl)amino]-4-(4-ethylpiperazin-4-ium-1-yl)benzoate
PubChem CID7346082
Molecular FormulaC23H30N3O5+
Molecular Weight428.51 g/mol
Exact Mass428.22
IUPAC Namemethyl 3-[(3,4-dimethoxybenzoyl)amino]-4-(4-ethylpiperazin-4-ium-1-yl)benzoate
SMILESCC[NH+]1CCN(c2ccc(C(=O)OC)cc2NC(=O)c2ccc(OC)c(OC)c2)CC1
InChIInChI=1S/C23H29N3O5/c1-5-25-10-12-26(13-11-25)19-8-6-17(23(28)31-4)14-18(19)24-22(27)16-7-9-20(29-2)21(15-16)30-3/h6-9,14-15H,5,10-13H2,1-4H3,(H,24,27)/p+1
InChIKeyAHVBFADYQHKHIX-UHFFFAOYSA-O
XLogP1.47
TPSA81.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[(3,4-dimethoxybenzoyl)amino]-4-(4-ethylpiperazin-4-ium-1-yl)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-[(3,5-dimethoxybenzoyl)amino]-4-(4-ethylpiperazin-4-ium-1-yl)benzoate
CID 7328875
methyl 4-(4-ethylpiperazin-4-ium-1-yl)-3-[(4-fluorobenzoyl)amino]benzoate
CID 7328895
methyl 4-(4-ethylpiperazin-4-ium-1-yl)-3-[(3-methylbenzoyl)amino]benzoate
CID 7341186
3-chloro-N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-4-methoxybenzamide
CID 7679043
N-[5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-3,5-dimethoxybenzamide
CID 7491968
methyl 3-[(2,6-dimethoxybenzoyl)amino]-4-(4-ethylpiperazin-1-yl)benzoate
CID 7329217
ethyl 4-(4-ethylpiperazin-4-ium-1-yl)-3-(thiophene-2-carbonylamino)benzoate
CID 7328950
methyl 3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-4-(4-methylpiperazin-4-ium-1-yl)benzoate
CID 7419952
3-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-4-piperidin-1-ylbenzamide
CID 30778979
3,4-dimethoxy-N-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)benzamide
CID 4521937
methyl 3-[(2-methoxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
CID 4896727

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3,4-dimethoxybenzoyl)amino]-4-(4-ethylpiperazin-4-ium-1-yl)benzoate?
The IUPAC name of methyl 3-[(3,4-dimethoxybenzoyl)amino]-4-(4-ethylpiperazin-4-ium-1-yl)benzoate (CID 7346082) is methyl 3-[(3,4-dimethoxybenzoyl)amino]-4-(4-ethylpiperazin-4-ium-1-yl)benzoate.
What is the SMILES notation for methyl 3-[(3,4-dimethoxybenzoyl)amino]-4-(4-ethylpiperazin-4-ium-1-yl)benzoate?
The canonical SMILES for methyl 3-[(3,4-dimethoxybenzoyl)amino]-4-(4-ethylpiperazin-4-ium-1-yl)benzoate is CC[NH+]1CCN(c2ccc(C(=O)OC)cc2NC(=O)c2ccc(OC)c(OC)c2)CC1.
What is the InChIKey of methyl 3-[(3,4-dimethoxybenzoyl)amino]-4-(4-ethylpiperazin-4-ium-1-yl)benzoate?
The InChIKey is AHVBFADYQHKHIX-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H29N3O5/c1-5-25-10-12-26(13-11-25)19-8-6-17(23(28)31-4)14-18(19)24-22(27)16-7-9-20(29-2)21(15-16)30-3/h6-9,14-15H,5,10-13H2,1-4H3,(H,24,27)/p+1.
What are the key properties of methyl 3-[(3,4-dimethoxybenzoyl)amino]-4-(4-ethylpiperazin-4-ium-1-yl)benzoate?
methyl 3-[(3,4-dimethoxybenzoyl)amino]-4-(4-ethylpiperazin-4-ium-1-yl)benzoate has a molecular weight of 428.51 g/mol, XLogP of 1.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3,4-dimethoxybenzoyl)amino]-4-(4-ethylpiperazin-4-ium-1-yl)benzoate is sourced from PubChem (CID 7346082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).