methyl 5-[[N-methyl-C-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]carbonimidoyl]amino]pentanoate;hydroiodide

C22H37IN4O5 — CID 109413867

IUPACmethyl 5-[[N-methyl-C-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]carbonimidoyl]amino]pentanoate;hydroiodide
SMILESC/N=C(\NCCCCC(=O)OC)N1CCN(Cc2cc(OC)c(OC)c(OC)c2)CC1.I
InChIInChI=1S/C22H36N4O5.HI/c1-23-22(24-9-7-6-8-20(27)30-4)26-12-10-25(11-13-26)16-17-14-18(28-2)21(31-5)19(15-17)29-3;/h14-15H,6-13,16H2,1-5H3,(H,23,24);1H
InChIKeyMDQIMNIIZJRSIL-UHFFFAOYSA-N
MW564.47 g/mol
LogP2.37
Rot. Bonds10

About methyl 5-[[N-methyl-C-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]carbonimidoyl]amino]pentanoate;hydroiodide

methyl 5-[[N-methyl-C-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]carbonimidoyl]amino]pentanoate;hydroiodide (PubChem CID 109413867) has the molecular formula C22H37IN4O5 and a molecular weight of 564.47 g/mol. Its IUPAC name is methyl 5-[[N-methyl-C-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]carbonimidoyl]amino]pentanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 5-[[N-methyl-C-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]carbonimidoyl]amino]pentanoate;hydroiodide
PubChem CID109413867
Molecular FormulaC22H37IN4O5
Molecular Weight564.47 g/mol
Exact Mass564.18
IUPAC Namemethyl 5-[[N-methyl-C-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]carbonimidoyl]amino]pentanoate;hydroiodide
SMILESC/N=C(\NCCCCC(=O)OC)N1CCN(Cc2cc(OC)c(OC)c(OC)c2)CC1.I
InChIInChI=1S/C22H36N4O5.HI/c1-23-22(24-9-7-6-8-20(27)30-4)26-12-10-25(11-13-26)16-17-14-18(28-2)21(31-5)19(15-17)29-3;/h14-15H,6-13,16H2,1-5H3,(H,23,24);1H
InChIKeyMDQIMNIIZJRSIL-UHFFFAOYSA-N
XLogP2.37
TPSA84.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.47
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze methyl 5-[[N-methyl-C-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]carbonimidoyl]amino]pentanoate;hydroiodide with MolForge

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Related Compounds

N-[3-(2-methoxyethoxy)propyl]-N'-methyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109413731
methyl 5-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]pentanoate;hydroiodide
CID 110959728
N'-methyl-N-(2-methylsulfanylethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
CID 109413616
N-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-N'-methyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109413830
N-benzyl-N'-methyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109413856
N'-methyl-N-(2-pyrazol-1-ylethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
CID 109413595
N'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
CID 109413634
N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
CID 109413935
N'-methyl-N-(2-pyridin-3-yloxyethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109414100
N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109413744
N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109413334
methyl 7-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide
CID 111205803

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[N-methyl-C-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]carbonimidoyl]amino]pentanoate;hydroiodide?
The IUPAC name of methyl 5-[[N-methyl-C-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]carbonimidoyl]amino]pentanoate;hydroiodide (CID 109413867) is methyl 5-[[N-methyl-C-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]carbonimidoyl]amino]pentanoate;hydroiodide.
What is the SMILES notation for methyl 5-[[N-methyl-C-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]carbonimidoyl]amino]pentanoate;hydroiodide?
The canonical SMILES for methyl 5-[[N-methyl-C-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]carbonimidoyl]amino]pentanoate;hydroiodide is C/N=C(\NCCCCC(=O)OC)N1CCN(Cc2cc(OC)c(OC)c(OC)c2)CC1.I.
What is the InChIKey of methyl 5-[[N-methyl-C-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]carbonimidoyl]amino]pentanoate;hydroiodide?
The InChIKey is MDQIMNIIZJRSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O5.HI/c1-23-22(24-9-7-6-8-20(27)30-4)26-12-10-25(11-13-26)16-17-14-18(28-2)21(31-5)19(15-17)29-3;/h14-15H,6-13,16H2,1-5H3,(H,23,24);1H.
What are the key properties of methyl 5-[[N-methyl-C-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]carbonimidoyl]amino]pentanoate;hydroiodide?
methyl 5-[[N-methyl-C-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]carbonimidoyl]amino]pentanoate;hydroiodide has a molecular weight of 564.47 g/mol, XLogP of 2.37, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[N-methyl-C-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]carbonimidoyl]amino]pentanoate;hydroiodide is sourced from PubChem (CID 109413867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).