methyl 4-[2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzoate

C21H27N5O2 — CID 111220439

IUPACmethyl 4-[2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzoate
SMILESC/N=C(\NCCc1ccc(C(=O)OC)cc1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C21H27N5O2/c1-22-21(24-12-10-17-6-8-18(9-7-17)20(27)28-2)26-15-13-25(14-16-26)19-5-3-4-11-23-19/h3-9,11H,10,12-16H2,1-2H3,(H,22,24)
InChIKeyJIRHQDTZAYSNDN-UHFFFAOYSA-N
MW381.48 g/mol
LogP1.81
Rot. Bonds5

About methyl 4-[2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzoate

methyl 4-[2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzoate (PubChem CID 111220439) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is methyl 4-[2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzoate
PubChem CID111220439
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Namemethyl 4-[2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzoate
SMILESC/N=C(\NCCc1ccc(C(=O)OC)cc1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C21H27N5O2/c1-22-21(24-12-10-17-6-8-18(9-7-17)20(27)28-2)26-15-13-25(14-16-26)19-5-3-4-11-23-19/h3-9,11H,10,12-16H2,1-2H3,(H,22,24)
InChIKeyJIRHQDTZAYSNDN-UHFFFAOYSA-N
XLogP1.81
TPSA70.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111218994
N-cyclopropyl-2-[4-[2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]phenoxy]acetamide
CID 111219727
N'-methyl-4-pyridin-2-yl-N-(2-pyridin-2-ylethyl)piperazine-1-carboximidamide
CID 111219091
N'-methyl-N-[2-(3-methylphenyl)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111219325
N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111221607
4-[[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111219588
methyl 7-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide
CID 111219674
N-methyl-2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide
CID 119130899
N-[2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]furan-2-carboxamide
CID 111219555
N-[2-(4-methoxyphenyl)ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205630
N-[2-(5-bromothiophen-2-yl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220483
N'-methyl-N-[2-(3-methylbutoxy)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111219297

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzoate?
The IUPAC name of methyl 4-[2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzoate (CID 111220439) is methyl 4-[2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzoate is C/N=C(\NCCc1ccc(C(=O)OC)cc1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of methyl 4-[2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzoate?
The InChIKey is JIRHQDTZAYSNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-22-21(24-12-10-17-6-8-18(9-7-17)20(27)28-2)26-15-13-25(14-16-26)19-5-3-4-11-23-19/h3-9,11H,10,12-16H2,1-2H3,(H,22,24).
What are the key properties of methyl 4-[2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzoate?
methyl 4-[2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzoate has a molecular weight of 381.48 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzoate is sourced from PubChem (CID 111220439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).