methyl 7-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide

C19H32IN5O2 — CID 111219674

IUPACmethyl 7-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide
SMILESC/N=C(\NCCCCCCC(=O)OC)N1CCN(c2ccccn2)CC1.I
InChIInChI=1S/C19H31N5O2.HI/c1-20-19(22-12-7-4-3-5-10-18(25)26-2)24-15-13-23(14-16-24)17-9-6-8-11-21-17;/h6,8-9,11H,3-5,7,10,12-16H2,1-2H3,(H,20,22);1H
InChIKeyZAPCHEPKWPHNCH-UHFFFAOYSA-N
MW489.40 g/mol
LogP2.52
Rot. Bonds8

About methyl 7-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide

methyl 7-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide (PubChem CID 111219674) has the molecular formula C19H32IN5O2 and a molecular weight of 489.40 g/mol. Its IUPAC name is methyl 7-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 7-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide
PubChem CID111219674
Molecular FormulaC19H32IN5O2
Molecular Weight489.40 g/mol
Exact Mass489.16
IUPAC Namemethyl 7-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide
SMILESC/N=C(\NCCCCCCC(=O)OC)N1CCN(c2ccccn2)CC1.I
InChIInChI=1S/C19H31N5O2.HI/c1-20-19(22-12-7-4-3-5-10-18(25)26-2)24-15-13-23(14-16-24)17-9-6-8-11-21-17;/h6,8-9,11H,3-5,7,10,12-16H2,1-2H3,(H,20,22);1H
InChIKeyZAPCHEPKWPHNCH-UHFFFAOYSA-N
XLogP2.52
TPSA70.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.40
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

methyl 7-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide
CID 111205803
N-(3-cyclopentyloxypropyl)-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219042
N'-methyl-N-[3-(N-methylanilino)propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111221297
N'-methyl-N-(2-methylsulfanylethyl)-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111221596
methyl 5-[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]pentanoate;hydroiodide
CID 111186660
methyl 4-[2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzoate
CID 111220439
N-[3-(dipropylamino)propyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111221717
methyl 5-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]pentanoate;hydroiodide
CID 110959728
N-[3-(4-fluorophenoxy)propyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220277
N-methyl-2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide
CID 119130899
N'-methyl-4-pyridin-2-yl-N-(2-pyridin-2-ylethyl)piperazine-1-carboximidamide
CID 111219091
N-[4-[2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111218994

Frequently Asked Questions

What is the IUPAC name of methyl 7-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide?
The IUPAC name of methyl 7-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide (CID 111219674) is methyl 7-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide.
What is the SMILES notation for methyl 7-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide?
The canonical SMILES for methyl 7-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide is C/N=C(\NCCCCCCC(=O)OC)N1CCN(c2ccccn2)CC1.I.
What is the InChIKey of methyl 7-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide?
The InChIKey is ZAPCHEPKWPHNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O2.HI/c1-20-19(22-12-7-4-3-5-10-18(25)26-2)24-15-13-23(14-16-24)17-9-6-8-11-21-17;/h6,8-9,11H,3-5,7,10,12-16H2,1-2H3,(H,20,22);1H.
What are the key properties of methyl 7-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide?
methyl 7-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide has a molecular weight of 489.40 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide is sourced from PubChem (CID 111219674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).