[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 4,5-dimethoxy-2-[(2-methylcyclopropanecarbonyl)amino]benzoate

C23H31N3O7 — CID 55523317

IUPAC[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 4,5-dimethoxy-2-[(2-methylcyclopropanecarbonyl)amino]benzoate
SMILESCOc1cc(NC(=O)C2CC2C)c(C(=O)OC(C)C(=O)N2CCN(C(C)=O)CC2)cc1OC
InChIInChI=1S/C23H31N3O7/c1-13-10-16(13)21(28)24-18-12-20(32-5)19(31-4)11-17(18)23(30)33-14(2)22(29)26-8-6-25(7-9-26)15(3)27/h11-14,16H,6-10H2,1-5H3,(H,24,28)
InChIKeyCTRTZASJGFTZJE-UHFFFAOYSA-N
MW461.52 g/mol
LogP1.53
Rot. Bonds7

About [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 4,5-dimethoxy-2-[(2-methylcyclopropanecarbonyl)amino]benzoate

[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 4,5-dimethoxy-2-[(2-methylcyclopropanecarbonyl)amino]benzoate (PubChem CID 55523317) has the molecular formula C23H31N3O7 and a molecular weight of 461.52 g/mol. Its IUPAC name is [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 4,5-dimethoxy-2-[(2-methylcyclopropanecarbonyl)amino]benzoate.

Molecular Properties

Compound Name[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 4,5-dimethoxy-2-[(2-methylcyclopropanecarbonyl)amino]benzoate
PubChem CID55523317
Molecular FormulaC23H31N3O7
Molecular Weight461.52 g/mol
Exact Mass461.22
IUPAC Name[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 4,5-dimethoxy-2-[(2-methylcyclopropanecarbonyl)amino]benzoate
SMILESCOc1cc(NC(=O)C2CC2C)c(C(=O)OC(C)C(=O)N2CCN(C(C)=O)CC2)cc1OC
InChIInChI=1S/C23H31N3O7/c1-13-10-16(13)21(28)24-18-12-20(32-5)19(31-4)11-17(18)23(30)33-14(2)22(29)26-8-6-25(7-9-26)15(3)27/h11-14,16H,6-10H2,1-5H3,(H,24,28)
InChIKeyCTRTZASJGFTZJE-UHFFFAOYSA-N
XLogP1.53
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 4,5-dimethoxy-2-[(2-methylcyclopropanecarbonyl)amino]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

[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4,5-dimethoxy-2-[(2-methylcyclopropanecarbonyl)amino]benzoate
CID 55311724
[2-(azocan-1-yl)-2-oxoethyl] 4,5-dimethoxy-2-[(2-methylcyclopropanecarbonyl)amino]benzoate
CID 55401573
methyl 4-fluoro-5-methoxy-2-[(2-methylcyclopropanecarbonyl)amino]benzoate
CID 138013256
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-(cyclopentanecarbonylamino)-4,5-dimethoxybenzoate
CID 42982196
[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate
CID 55316324
5-chloro-2-methoxy-4-[(2-methylcyclopropanecarbonyl)amino]benzoic acid
CID 43406220
[4-(phenylcarbamoyl)phenyl]methyl 4,5-dimethoxy-2-[(2-methylcyclopropanecarbonyl)amino]benzoate
CID 55311823
[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 2,5-dichlorobenzoate
CID 55524833
tert-butyl 4-[(4,5-dimethoxy-2-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate
CID 39966282
trans-(1S,2S)-N-(5-chloro-2,4-dimethoxyphenyl)-2-methylcyclopropane-1-carboxamide
CID 26210572
trans-(1R,2R)-N-(5-chloro-2,4-dimethoxyphenyl)-2-methylcyclopropane-1-carboxamide
CID 26210573
cis-(1S,2R)-N-(5-tert-butyl-2-methoxyphenyl)-2-methylcyclopropane-1-carboxamide
CID 7028753

Frequently Asked Questions

What is the IUPAC name of [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 4,5-dimethoxy-2-[(2-methylcyclopropanecarbonyl)amino]benzoate?
The IUPAC name of [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 4,5-dimethoxy-2-[(2-methylcyclopropanecarbonyl)amino]benzoate (CID 55523317) is [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 4,5-dimethoxy-2-[(2-methylcyclopropanecarbonyl)amino]benzoate.
What is the SMILES notation for [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 4,5-dimethoxy-2-[(2-methylcyclopropanecarbonyl)amino]benzoate?
The canonical SMILES for [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 4,5-dimethoxy-2-[(2-methylcyclopropanecarbonyl)amino]benzoate is COc1cc(NC(=O)C2CC2C)c(C(=O)OC(C)C(=O)N2CCN(C(C)=O)CC2)cc1OC.
What is the InChIKey of [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 4,5-dimethoxy-2-[(2-methylcyclopropanecarbonyl)amino]benzoate?
The InChIKey is CTRTZASJGFTZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O7/c1-13-10-16(13)21(28)24-18-12-20(32-5)19(31-4)11-17(18)23(30)33-14(2)22(29)26-8-6-25(7-9-26)15(3)27/h11-14,16H,6-10H2,1-5H3,(H,24,28).
What are the key properties of [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 4,5-dimethoxy-2-[(2-methylcyclopropanecarbonyl)amino]benzoate?
[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 4,5-dimethoxy-2-[(2-methylcyclopropanecarbonyl)amino]benzoate has a molecular weight of 461.52 g/mol, XLogP of 1.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 4,5-dimethoxy-2-[(2-methylcyclopropanecarbonyl)amino]benzoate is sourced from PubChem (CID 55523317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).