N-[3-(1H-benzimidazol-2-yl)propyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide

C23H30IN5O2 — CID 111269294

IUPACN-[3-(1H-benzimidazol-2-yl)propyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCc1nc2ccccc2[nH]1)N1CCc2cc(OC)c(OC)cc2C1.I
InChIInChI=1S/C23H29N5O2.HI/c1-24-23(25-11-6-9-22-26-18-7-4-5-8-19(18)27-22)28-12-10-16-13-20(29-2)21(30-3)14-17(16)15-28;/h4-5,7-8,13-14H,6,9-12,15H2,1-3H3,(H,24,25)(H,26,27);1H
InChIKeySCYPRDHKWWDUOF-UHFFFAOYSA-N
MW535.43 g/mol
LogP3.76
Rot. Bonds6

About N-[3-(1H-benzimidazol-2-yl)propyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide

N-[3-(1H-benzimidazol-2-yl)propyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide (PubChem CID 111269294) has the molecular formula C23H30IN5O2 and a molecular weight of 535.43 g/mol. Its IUPAC name is N-[3-(1H-benzimidazol-2-yl)propyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[3-(1H-benzimidazol-2-yl)propyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
PubChem CID111269294
Molecular FormulaC23H30IN5O2
Molecular Weight535.43 g/mol
Exact Mass535.14
IUPAC NameN-[3-(1H-benzimidazol-2-yl)propyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCc1nc2ccccc2[nH]1)N1CCc2cc(OC)c(OC)cc2C1.I
InChIInChI=1S/C23H29N5O2.HI/c1-24-23(25-11-6-9-22-26-18-7-4-5-8-19(18)27-22)28-12-10-16-13-20(29-2)21(30-3)14-17(16)15-28;/h4-5,7-8,13-14H,6,9-12,15H2,1-3H3,(H,24,25)(H,26,27);1H
InChIKeySCYPRDHKWWDUOF-UHFFFAOYSA-N
XLogP3.76
TPSA74.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.43
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111268942
6,7-dimethoxy-N'-methyl-N-(2-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269605
N-[3-(1H-benzimidazol-2-yl)propyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442930
N-[3-(1H-benzimidazol-2-yl)propyl]-4-(4-fluorophenyl)-N'-methylpiperazine-1-carboximidamide
CID 111164931
N-(4-ethoxybutyl)-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269048
6,7-dimethoxy-N-[(2-methoxyphenyl)methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111268884
6,7-dimethoxy-N'-methyl-N-(3-pyrazol-1-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269395
3-[3-(1H-benzimidazol-2-yl)propyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111241486
N-[3-(1H-benzimidazol-2-yl)propyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
CID 109488624
N-[3-(1H-benzimidazol-2-yl)propyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111746443
tert-butyl N-[3-[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]propyl]carbamate;hydroiodide
CID 111269512
N-[3-(1H-benzimidazol-2-yl)propyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide
CID 109453027

Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-benzimidazol-2-yl)propyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
The IUPAC name of N-[3-(1H-benzimidazol-2-yl)propyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide (CID 111269294) is N-[3-(1H-benzimidazol-2-yl)propyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide.
What is the SMILES notation for N-[3-(1H-benzimidazol-2-yl)propyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
The canonical SMILES for N-[3-(1H-benzimidazol-2-yl)propyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide is C/N=C(\NCCCc1nc2ccccc2[nH]1)N1CCc2cc(OC)c(OC)cc2C1.I.
What is the InChIKey of N-[3-(1H-benzimidazol-2-yl)propyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
The InChIKey is SCYPRDHKWWDUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2.HI/c1-24-23(25-11-6-9-22-26-18-7-4-5-8-19(18)27-22)28-12-10-16-13-20(29-2)21(30-3)14-17(16)15-28;/h4-5,7-8,13-14H,6,9-12,15H2,1-3H3,(H,24,25)(H,26,27);1H.
What are the key properties of N-[3-(1H-benzimidazol-2-yl)propyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
N-[3-(1H-benzimidazol-2-yl)propyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide has a molecular weight of 535.43 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-benzimidazol-2-yl)propyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide is sourced from PubChem (CID 111269294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).