N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide

C22H33IN6 — CID 111218928

IUPACN-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN(C)Cc1cccc(CN/C(=N\C)N2CCN(c3ccccn3)CC2)c1.I
InChIInChI=1S/C22H32N6.HI/c1-4-26(3)18-20-9-7-8-19(16-20)17-25-22(23-2)28-14-12-27(13-15-28)21-10-5-6-11-24-21;/h5-11,16H,4,12-15,17-18H2,1-3H3,(H,23,25);1H
InChIKeyOBNUZHLAKSAVCS-UHFFFAOYSA-N
MW508.45 g/mol
LogP3.05
Rot. Bonds6

About N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide

N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111218928) has the molecular formula C22H33IN6 and a molecular weight of 508.45 g/mol. Its IUPAC name is N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111218928
Molecular FormulaC22H33IN6
Molecular Weight508.45 g/mol
Exact Mass508.18
IUPAC NameN-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN(C)Cc1cccc(CN/C(=N\C)N2CCN(c3ccccn3)CC2)c1.I
InChIInChI=1S/C22H32N6.HI/c1-4-26(3)18-20-9-7-8-19(16-20)17-25-22(23-2)28-14-12-27(13-15-28)21-10-5-6-11-24-21;/h5-11,16H,4,12-15,17-18H2,1-3H3,(H,23,25);1H
InChIKeyOBNUZHLAKSAVCS-UHFFFAOYSA-N
XLogP3.05
TPSA47.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.45
LogP ≤ 53.05
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-[[3-[(dimethylamino)methyl]phenyl]methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111219559
N'-methyl-N-[(3-propan-2-yloxyphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111221392
N'-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219356
N-[3-[[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]acetamide
CID 111221389
N'-methyl-4-pyridin-2-yl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111221689
N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111218945
N'-methyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219814
N-[3-[[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111219478
N'-methyl-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111221687
N-methyl-3-[[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]benzamide
CID 111220897
N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220847
N'-methyl-N-[(2-phenylmethoxy-4-pyridinyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111221417

Frequently Asked Questions

What is the IUPAC name of N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide (CID 111218928) is N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide is CCN(C)Cc1cccc(CN/C(=N\C)N2CCN(c3ccccn3)CC2)c1.I.
What is the InChIKey of N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is OBNUZHLAKSAVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6.HI/c1-4-26(3)18-20-9-7-8-19(16-20)17-25-22(23-2)28-14-12-27(13-15-28)21-10-5-6-11-24-21;/h5-11,16H,4,12-15,17-18H2,1-3H3,(H,23,25);1H.
What are the key properties of N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide?
N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 508.45 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111218928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).