1-[(1-benzylimidazol-2-yl)methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide

C22H35IN6 — CID 111795784

IUPAC1-[(1-benzylimidazol-2-yl)methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1nccn1Cc1ccccc1)NCC(C)(C)N1CCCCC1.I
InChIInChI=1S/C22H34N6.HI/c1-22(2,28-13-8-5-9-14-28)18-26-21(23-3)25-16-20-24-12-15-27(20)17-19-10-6-4-7-11-19;/h4,6-7,10-12,15H,5,8-9,13-14,16-18H2,1-3H3,(H2,23,25,26);1H
InChIKeyLHASHKGBYMRUTL-UHFFFAOYSA-N
MW510.47 g/mol
LogP3.48
Rot. Bonds7

About 1-[(1-benzylimidazol-2-yl)methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide

1-[(1-benzylimidazol-2-yl)methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111795784) has the molecular formula C22H35IN6 and a molecular weight of 510.47 g/mol. Its IUPAC name is 1-[(1-benzylimidazol-2-yl)methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(1-benzylimidazol-2-yl)methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
PubChem CID111795784
Molecular FormulaC22H35IN6
Molecular Weight510.47 g/mol
Exact Mass510.20
IUPAC Name1-[(1-benzylimidazol-2-yl)methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1nccn1Cc1ccccc1)NCC(C)(C)N1CCCCC1.I
InChIInChI=1S/C22H34N6.HI/c1-22(2,28-13-8-5-9-14-28)18-26-21(23-3)25-16-20-24-12-15-27(20)17-19-10-6-4-7-11-19;/h4,6-7,10-12,15H,5,8-9,13-14,16-18H2,1-3H3,(H2,23,25,26);1H
InChIKeyLHASHKGBYMRUTL-UHFFFAOYSA-N
XLogP3.48
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.47
LogP ≤ 53.48
H-Bond Donors ≤ 52
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

2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine
CID 111319966
N-[(1-benzylimidazol-2-yl)methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111465680
2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111320195
1-[(1-benzylimidazol-2-yl)methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 111790354
2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111320619
2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111795786
1-[(1-benzylimidazol-2-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111791408
1-[(1-benzylimidazol-2-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine;hydroiodide
CID 111795118
1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine
CID 111321376
1-[(1-benzylimidazol-2-yl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111797203
2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide
CID 111967480
2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111321201

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzylimidazol-2-yl)methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[(1-benzylimidazol-2-yl)methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide (CID 111795784) is 1-[(1-benzylimidazol-2-yl)methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(1-benzylimidazol-2-yl)methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(1-benzylimidazol-2-yl)methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide is C/N=C(\NCc1nccn1Cc1ccccc1)NCC(C)(C)N1CCCCC1.I.
What is the InChIKey of 1-[(1-benzylimidazol-2-yl)methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is LHASHKGBYMRUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6.HI/c1-22(2,28-13-8-5-9-14-28)18-26-21(23-3)25-16-20-24-12-15-27(20)17-19-10-6-4-7-11-19;/h4,6-7,10-12,15H,5,8-9,13-14,16-18H2,1-3H3,(H2,23,25,26);1H.
What are the key properties of 1-[(1-benzylimidazol-2-yl)methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide?
1-[(1-benzylimidazol-2-yl)methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 510.47 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzylimidazol-2-yl)methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111795784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).