N-[3-(1H-benzimidazol-2-yl)propyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide

C20H30IN5 — CID 109442930

IUPACN-[3-(1H-benzimidazol-2-yl)propyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
SMILESC/N=C(/NCCCc1nc2ccccc2[nH]1)N1CC2CCCCC2C1.I
InChIInChI=1S/C20H29N5.HI/c1-21-20(25-13-15-7-2-3-8-16(15)14-25)22-12-6-11-19-23-17-9-4-5-10-18(17)24-19;/h4-5,9-10,15-16H,2-3,6-8,11-14H2,1H3,(H,21,22)(H,23,24);1H
InChIKeyWEWWRAVIHLKNRW-UHFFFAOYSA-N
MW467.40 g/mol
LogP3.81
Rot. Bonds4

About N-[3-(1H-benzimidazol-2-yl)propyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide

N-[3-(1H-benzimidazol-2-yl)propyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide (PubChem CID 109442930) has the molecular formula C20H30IN5 and a molecular weight of 467.40 g/mol. Its IUPAC name is N-[3-(1H-benzimidazol-2-yl)propyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[3-(1H-benzimidazol-2-yl)propyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
PubChem CID109442930
Molecular FormulaC20H30IN5
Molecular Weight467.40 g/mol
Exact Mass467.15
IUPAC NameN-[3-(1H-benzimidazol-2-yl)propyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
SMILESC/N=C(/NCCCc1nc2ccccc2[nH]1)N1CC2CCCCC2C1.I
InChIInChI=1S/C20H29N5.HI/c1-21-20(25-13-15-7-2-3-8-16(15)14-25)22-12-6-11-19-23-17-9-4-5-10-18(17)24-19;/h4-5,9-10,15-16H,2-3,6-8,11-14H2,1H3,(H,21,22)(H,23,24);1H
InChIKeyWEWWRAVIHLKNRW-UHFFFAOYSA-N
XLogP3.81
TPSA56.31 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.40
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

1-[3-(1H-benzimidazol-2-yl)propyl]-3-cyclohexyl-2-methylguanidine;hydroiodide
CID 110958228
N-[3-(1H-benzimidazol-2-yl)propyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111746443
N-[3-(1H-benzimidazol-2-yl)propyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide
CID 109453027
N-[3-(1H-benzimidazol-2-yl)propyl]-4-(4-fluorophenyl)-N'-methylpiperazine-1-carboximidamide
CID 111164931
N-[3-(1H-benzimidazol-2-yl)propyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
CID 109488624
N-[3-(1H-benzimidazol-2-yl)propyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269294
1-[3-(azepan-1-yl)propyl]-3-[3-(1H-benzimidazol-2-yl)propyl]-2-methylguanidine;hydroiodide
CID 111324965
1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-propan-2-ylguanidine
CID 111123901
N-[2-(1H-benzimidazol-2-yl)ethyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748831
1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111962939
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-cyclohexyl-2-methylguanidine;hydroiodide
CID 110958206
N-[2-(1H-benzimidazol-2-yl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111184853

Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-benzimidazol-2-yl)propyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The IUPAC name of N-[3-(1H-benzimidazol-2-yl)propyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide (CID 109442930) is N-[3-(1H-benzimidazol-2-yl)propyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide.
What is the SMILES notation for N-[3-(1H-benzimidazol-2-yl)propyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The canonical SMILES for N-[3-(1H-benzimidazol-2-yl)propyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide is C/N=C(/NCCCc1nc2ccccc2[nH]1)N1CC2CCCCC2C1.I.
What is the InChIKey of N-[3-(1H-benzimidazol-2-yl)propyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The InChIKey is WEWWRAVIHLKNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5.HI/c1-21-20(25-13-15-7-2-3-8-16(15)14-25)22-12-6-11-19-23-17-9-4-5-10-18(17)24-19;/h4-5,9-10,15-16H,2-3,6-8,11-14H2,1H3,(H,21,22)(H,23,24);1H.
What are the key properties of N-[3-(1H-benzimidazol-2-yl)propyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
N-[3-(1H-benzimidazol-2-yl)propyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide has a molecular weight of 467.40 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-benzimidazol-2-yl)propyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide is sourced from PubChem (CID 109442930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).