N'-[1-[2-(dimethylamino)ethyl]-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]thiophene-2-carboximidamide;dihydrochloride

C25H31Cl2N5OS — CID 62706595

IUPACN'-[1-[2-(dimethylamino)ethyl]-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]thiophene-2-carboximidamide;dihydrochloride
SMILESCCOc1ccc(Cc2nc3cc(/N=C(\N)c4cccs4)ccc3n2CCN(C)C)cc1.Cl.Cl
InChIInChI=1S/C25H29N5OS.2ClH/c1-4-31-20-10-7-18(8-11-20)16-24-28-21-17-19(27-25(26)23-6-5-15-32-23)9-12-22(21)30(24)14-13-29(2)3;;/h5-12,15,17H,4,13-14,16H2,1-3H3,(H2,26,27);2*1H
InChIKeyJMUPYDMGBZGWBE-UHFFFAOYSA-N
MW520.53 g/mol
LogP5.53
Rot. Bonds9

About N'-[1-[2-(dimethylamino)ethyl]-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]thiophene-2-carboximidamide;dihydrochloride

N'-[1-[2-(dimethylamino)ethyl]-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]thiophene-2-carboximidamide;dihydrochloride (PubChem CID 62706595) has the molecular formula C25H31Cl2N5OS and a molecular weight of 520.53 g/mol. Its IUPAC name is N'-[1-[2-(dimethylamino)ethyl]-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]thiophene-2-carboximidamide;dihydrochloride.

Molecular Properties

Compound NameN'-[1-[2-(dimethylamino)ethyl]-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]thiophene-2-carboximidamide;dihydrochloride
PubChem CID62706595
Molecular FormulaC25H31Cl2N5OS
Molecular Weight520.53 g/mol
Exact Mass519.16
IUPAC NameN'-[1-[2-(dimethylamino)ethyl]-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]thiophene-2-carboximidamide;dihydrochloride
SMILESCCOc1ccc(Cc2nc3cc(/N=C(\N)c4cccs4)ccc3n2CCN(C)C)cc1.Cl.Cl
InChIInChI=1S/C25H29N5OS.2ClH/c1-4-31-20-10-7-18(8-11-20)16-24-28-21-17-19(27-25(26)23-6-5-15-32-23)9-12-22(21)30(24)14-13-29(2)3;;/h5-12,15,17H,4,13-14,16H2,1-3H3,(H2,26,27);2*1H
InChIKeyJMUPYDMGBZGWBE-UHFFFAOYSA-N
XLogP5.53
TPSA68.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.53
LogP ≤ 55.53
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N'-[1-[2-(dimethylamino)ethyl]-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]thiophene-2-carboximidamide;dihydrochloride?
The IUPAC name of N'-[1-[2-(dimethylamino)ethyl]-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]thiophene-2-carboximidamide;dihydrochloride (CID 62706595) is N'-[1-[2-(dimethylamino)ethyl]-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]thiophene-2-carboximidamide;dihydrochloride.
What is the SMILES notation for N'-[1-[2-(dimethylamino)ethyl]-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]thiophene-2-carboximidamide;dihydrochloride?
The canonical SMILES for N'-[1-[2-(dimethylamino)ethyl]-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]thiophene-2-carboximidamide;dihydrochloride is CCOc1ccc(Cc2nc3cc(/N=C(\N)c4cccs4)ccc3n2CCN(C)C)cc1.Cl.Cl.
What is the InChIKey of N'-[1-[2-(dimethylamino)ethyl]-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]thiophene-2-carboximidamide;dihydrochloride?
The InChIKey is JMUPYDMGBZGWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5OS.2ClH/c1-4-31-20-10-7-18(8-11-20)16-24-28-21-17-19(27-25(26)23-6-5-15-32-23)9-12-22(21)30(24)14-13-29(2)3;;/h5-12,15,17H,4,13-14,16H2,1-3H3,(H2,26,27);2*1H.
What are the key properties of N'-[1-[2-(dimethylamino)ethyl]-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]thiophene-2-carboximidamide;dihydrochloride?
N'-[1-[2-(dimethylamino)ethyl]-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]thiophene-2-carboximidamide;dihydrochloride has a molecular weight of 520.53 g/mol, XLogP of 5.53, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[2-(dimethylamino)ethyl]-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]thiophene-2-carboximidamide;dihydrochloride is sourced from PubChem (CID 62706595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).