2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide

C20H33IN6 — CID 111318625

IUPAC2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
SMILESC/N=C(\NCCn1c(C)nc2ccccc21)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C20H32N6.HI/c1-15(2)25-12-9-17(10-13-25)24-20(21-4)22-11-14-26-16(3)23-18-7-5-6-8-19(18)26;/h5-8,15,17H,9-14H2,1-4H3,(H2,21,22,24);1H
InChIKeyJZDDARZORPGMLK-UHFFFAOYSA-N
MW484.43 g/mol
LogP3.00
Rot. Bonds5

About 2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide

2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111318625) has the molecular formula C20H33IN6 and a molecular weight of 484.43 g/mol. Its IUPAC name is 2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
PubChem CID111318625
Molecular FormulaC20H33IN6
Molecular Weight484.43 g/mol
Exact Mass484.18
IUPAC Name2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
SMILESC/N=C(\NCCn1c(C)nc2ccccc21)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C20H32N6.HI/c1-15(2)25-12-9-17(10-13-25)24-20(21-4)22-11-14-26-16(3)23-18-7-5-6-8-19(18)26;/h5-8,15,17H,9-14H2,1-4H3,(H2,21,22,24);1H
InChIKeyJZDDARZORPGMLK-UHFFFAOYSA-N
XLogP3.00
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.43
LogP ≤ 53.00
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-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(4-methylcyclohexyl)guanidine
CID 111256767
1-cyclohexyl-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 110958689
2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(2-methylpropyl)guanidine;hydroiodide
CID 111178831
1-butan-2-yl-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine
CID 110944738
2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(4-methylpentyl)guanidine
CID 111942807
2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111137509
2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111245028
2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111935259
1-cyclopentyl-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 110991938
1-(3-anilinopropyl)-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318808
1-(3-methoxypropyl)-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine
CID 110975119
2-methyl-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317817

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (CID 111318625) is 2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is C/N=C(\NCCn1c(C)nc2ccccc21)NC1CCN(C(C)C)CC1.I.
What is the InChIKey of 2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The InChIKey is JZDDARZORPGMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6.HI/c1-15(2)25-12-9-17(10-13-25)24-20(21-4)22-11-14-26-16(3)23-18-7-5-6-8-19(18)26;/h5-8,15,17H,9-14H2,1-4H3,(H2,21,22,24);1H.
What are the key properties of 2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 484.43 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111318625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).