N'-methyl-N-(2-methyl-3-phenylmethoxypropyl)-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide

C22H32IN5O — CID 111219036

IUPACN'-methyl-N-(2-methyl-3-phenylmethoxypropyl)-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC(C)COCc1ccccc1)N1CCN(c2ccccn2)CC1.I
InChIInChI=1S/C22H31N5O.HI/c1-19(17-28-18-20-8-4-3-5-9-20)16-25-22(23-2)27-14-12-26(13-15-27)21-10-6-7-11-24-21;/h3-11,19H,12-18H2,1-2H3,(H,23,25);1H
InChIKeyZTHXXDRVXLTHLT-UHFFFAOYSA-N
MW509.44 g/mol
LogP3.25
Rot. Bonds7

About N'-methyl-N-(2-methyl-3-phenylmethoxypropyl)-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide

N'-methyl-N-(2-methyl-3-phenylmethoxypropyl)-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111219036) has the molecular formula C22H32IN5O and a molecular weight of 509.44 g/mol. Its IUPAC name is N'-methyl-N-(2-methyl-3-phenylmethoxypropyl)-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-(2-methyl-3-phenylmethoxypropyl)-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111219036
Molecular FormulaC22H32IN5O
Molecular Weight509.44 g/mol
Exact Mass509.17
IUPAC NameN'-methyl-N-(2-methyl-3-phenylmethoxypropyl)-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC(C)COCc1ccccc1)N1CCN(c2ccccn2)CC1.I
InChIInChI=1S/C22H31N5O.HI/c1-19(17-28-18-20-8-4-3-5-9-20)16-25-22(23-2)27-14-12-26(13-15-27)21-10-6-7-11-24-21;/h3-11,19H,12-18H2,1-2H3,(H,23,25);1H
InChIKeyZTHXXDRVXLTHLT-UHFFFAOYSA-N
XLogP3.25
TPSA52.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.44
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

N'-methyl-N-[(2-phenylmethoxy-4-pyridinyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111221417
N'-methyl-N-[(3-propan-2-yloxyphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111221392
N'-methyl-N-[2-(3-methylbutoxy)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111219297
N,N'-dimethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219018
N-[2-(4-benzylpiperazin-1-yl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111221006
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219158
N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111221102
N'-methyl-N-(2-methyl-2-phenylpropyl)-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111221228
N'-methyl-N-[[2-(phenylmethoxymethyl)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205447
N'-methyl-N-(2-methylsulfanylethyl)-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111221596
N'-methyl-4-pyridin-2-yl-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111221130
N-[2-(2,3-dihydroindol-1-yl)propyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220429

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-(2-methyl-3-phenylmethoxypropyl)-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-(2-methyl-3-phenylmethoxypropyl)-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide (CID 111219036) is N'-methyl-N-(2-methyl-3-phenylmethoxypropyl)-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-(2-methyl-3-phenylmethoxypropyl)-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-(2-methyl-3-phenylmethoxypropyl)-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide is C/N=C(\NCC(C)COCc1ccccc1)N1CCN(c2ccccn2)CC1.I.
What is the InChIKey of N'-methyl-N-(2-methyl-3-phenylmethoxypropyl)-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is ZTHXXDRVXLTHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O.HI/c1-19(17-28-18-20-8-4-3-5-9-20)16-25-22(23-2)27-14-12-26(13-15-27)21-10-6-7-11-24-21;/h3-11,19H,12-18H2,1-2H3,(H,23,25);1H.
What are the key properties of N'-methyl-N-(2-methyl-3-phenylmethoxypropyl)-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide?
N'-methyl-N-(2-methyl-3-phenylmethoxypropyl)-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 509.44 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-(2-methyl-3-phenylmethoxypropyl)-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111219036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).