2-[2-[4-(3,4-dimethoxyphenoxy)phenyl]-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide;trihydrochloride

C29H27Cl3N6O3 — CID 42631062

IUPAC2-[2-[4-(3,4-dimethoxyphenoxy)phenyl]-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide;trihydrochloride
SMILESCl.Cl.Cl.[H]/N=C(\N)c1ccc2nc(-c3ccc4nc(-c5ccc(Oc6ccc(OC)c(OC)c6)cc5)[nH]c4c3)[nH]c2c1
InChIInChI=1S/C29H24N6O3.3ClH/c1-36-25-12-9-20(15-26(25)37-2)38-19-7-3-16(4-8-19)28-32-22-11-6-18(14-24(22)34-28)29-33-21-10-5-17(27(30)31)13-23(21)35-29;;;/h3-15H,1-2H3,(H3,30,31)(H,32,34)(H,33,35);3*1H
InChIKeyHHGXQLHAKDYRRM-UHFFFAOYSA-N
MW613.93 g/mol
LogP7.13
Rot. Bonds7

About 2-[2-[4-(3,4-dimethoxyphenoxy)phenyl]-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide;trihydrochloride

2-[2-[4-(3,4-dimethoxyphenoxy)phenyl]-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide;trihydrochloride (PubChem CID 42631062) has the molecular formula C29H27Cl3N6O3 and a molecular weight of 613.93 g/mol. Its IUPAC name is 2-[2-[4-(3,4-dimethoxyphenoxy)phenyl]-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide;trihydrochloride.

Molecular Properties

Compound Name2-[2-[4-(3,4-dimethoxyphenoxy)phenyl]-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide;trihydrochloride
PubChem CID42631062
Molecular FormulaC29H27Cl3N6O3
Molecular Weight613.93 g/mol
Exact Mass612.12
IUPAC Name2-[2-[4-(3,4-dimethoxyphenoxy)phenyl]-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide;trihydrochloride
SMILESCl.Cl.Cl.[H]/N=C(\N)c1ccc2nc(-c3ccc4nc(-c5ccc(Oc6ccc(OC)c(OC)c6)cc5)[nH]c4c3)[nH]c2c1
InChIInChI=1S/C29H24N6O3.3ClH/c1-36-25-12-9-20(15-26(25)37-2)38-19-7-3-16(4-8-19)28-32-22-11-6-18(14-24(22)34-28)29-33-21-10-5-17(27(30)31)13-23(21)35-29;;;/h3-15H,1-2H3,(H3,30,31)(H,32,34)(H,33,35);3*1H
InChIKeyHHGXQLHAKDYRRM-UHFFFAOYSA-N
XLogP7.13
TPSA134.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.93
LogP ≤ 57.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[5-(4-carbamimidoylphenyl)-2-methoxyphenyl]-3H-benzimidazole-5-carboximidamide
CID 11280567
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CID 5327049
2-[4-[4-[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)phenoxy]butoxy]phenyl]-3H-benzimidazole-5-carboximidamide;tetrahydrochloride
CID 162642784
2-(4-phenylphenyl)-3H-benzimidazole-5-carboximidamide
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2-[4-[3-methoxy-4-[6-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenoxy]phenyl]-N-propan-2-yl-3H-benzimidazole-5-carboximidamide
CID 167006421
2-[4-[[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)phenyl]methyl]phenyl]-3H-benzimidazole-5-carboximidamide
CID 10227902
2-[3-chloro-4-(3,4-dimethoxyphenoxy)phenyl]-3H-benzimidazole-5-carboxylic acid
CID 68841961
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CID 11709967
2-[5-[5-(4-carbamimidoylphenyl)furan-2-yl]furan-2-yl]-3H-benzimidazole-5-carboximidamide
CID 11990527
2-(3,4-dimethoxyphenyl)-3H-benzimidazole-5-carbohydrazide
CID 91902915
2-[2-(4-carbamimidoylphenyl)-1H-imidazol-5-yl]-3H-benzimidazole-5-carboximidamide
CID 122219176
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CID 146014497

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(3,4-dimethoxyphenoxy)phenyl]-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide;trihydrochloride?
The IUPAC name of 2-[2-[4-(3,4-dimethoxyphenoxy)phenyl]-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide;trihydrochloride (CID 42631062) is 2-[2-[4-(3,4-dimethoxyphenoxy)phenyl]-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide;trihydrochloride.
What is the SMILES notation for 2-[2-[4-(3,4-dimethoxyphenoxy)phenyl]-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide;trihydrochloride?
The canonical SMILES for 2-[2-[4-(3,4-dimethoxyphenoxy)phenyl]-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide;trihydrochloride is Cl.Cl.Cl.[H]/N=C(\N)c1ccc2nc(-c3ccc4nc(-c5ccc(Oc6ccc(OC)c(OC)c6)cc5)[nH]c4c3)[nH]c2c1.
What is the InChIKey of 2-[2-[4-(3,4-dimethoxyphenoxy)phenyl]-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide;trihydrochloride?
The InChIKey is HHGXQLHAKDYRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N6O3.3ClH/c1-36-25-12-9-20(15-26(25)37-2)38-19-7-3-16(4-8-19)28-32-22-11-6-18(14-24(22)34-28)29-33-21-10-5-17(27(30)31)13-23(21)35-29;;;/h3-15H,1-2H3,(H3,30,31)(H,32,34)(H,33,35);3*1H.
What are the key properties of 2-[2-[4-(3,4-dimethoxyphenoxy)phenyl]-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide;trihydrochloride?
2-[2-[4-(3,4-dimethoxyphenoxy)phenyl]-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide;trihydrochloride has a molecular weight of 613.93 g/mol, XLogP of 7.13, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(3,4-dimethoxyphenoxy)phenyl]-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide;trihydrochloride is sourced from PubChem (CID 42631062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).