N'-methyl-4-pyridin-2-yl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide

C21H30IN7 — CID 111219776

IUPACN'-methyl-4-pyridin-2-yl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(N2CCCC2)nc1)N1CCN(c2ccccn2)CC1.I
InChIInChI=1S/C21H29N7.HI/c1-22-21(28-14-12-27(13-15-28)19-6-2-3-9-23-19)25-17-18-7-8-20(24-16-18)26-10-4-5-11-26;/h2-3,6-9,16H,4-5,10-15,17H2,1H3,(H,22,25);1H
InChIKeyNAZHRJJUFWFSBB-UHFFFAOYSA-N
MW507.42 g/mol
LogP2.59
Rot. Bonds4

About N'-methyl-4-pyridin-2-yl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide

N'-methyl-4-pyridin-2-yl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111219776) has the molecular formula C21H30IN7 and a molecular weight of 507.42 g/mol. Its IUPAC name is N'-methyl-4-pyridin-2-yl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-4-pyridin-2-yl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111219776
Molecular FormulaC21H30IN7
Molecular Weight507.42 g/mol
Exact Mass507.16
IUPAC NameN'-methyl-4-pyridin-2-yl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(N2CCCC2)nc1)N1CCN(c2ccccn2)CC1.I
InChIInChI=1S/C21H29N7.HI/c1-22-21(28-14-12-27(13-15-28)19-6-2-3-9-23-19)25-17-18-7-8-20(24-16-18)26-10-4-5-11-26;/h2-3,6-9,16H,4-5,10-15,17H2,1H3,(H,22,25);1H
InChIKeyNAZHRJJUFWFSBB-UHFFFAOYSA-N
XLogP2.59
TPSA59.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.42
LogP ≤ 52.59
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220847
4-(2-chlorophenyl)-N'-methyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111177690
4-(2-hydroxyphenyl)-N'-methyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111185720
N'-methyl-4-pyridin-2-yl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111221689
N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111220222
N'-methyl-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111221687
N'-methyl-4-pyridin-2-yl-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111220816
4-[[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111219588
N'-methyl-4-pyridin-2-yl-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111221130
N-[[4-(2-methoxyethoxy)phenyl]methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219894
N'-methyl-N-[(2-methylphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219180
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110967548

Frequently Asked Questions

What is the IUPAC name of N'-methyl-4-pyridin-2-yl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-4-pyridin-2-yl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide (CID 111219776) is N'-methyl-4-pyridin-2-yl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-4-pyridin-2-yl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-4-pyridin-2-yl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCc1ccc(N2CCCC2)nc1)N1CCN(c2ccccn2)CC1.I.
What is the InChIKey of N'-methyl-4-pyridin-2-yl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is NAZHRJJUFWFSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7.HI/c1-22-21(28-14-12-27(13-15-28)19-6-2-3-9-23-19)25-17-18-7-8-20(24-16-18)26-10-4-5-11-26;/h2-3,6-9,16H,4-5,10-15,17H2,1H3,(H,22,25);1H.
What are the key properties of N'-methyl-4-pyridin-2-yl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide?
N'-methyl-4-pyridin-2-yl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 507.42 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-4-pyridin-2-yl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111219776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).