N'-[3-[2-(diethylamino)ethyl]-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]thiophene-2-carboximidamide;dihydrochloride

C27H35Cl2N5OS — CID 62706768

IUPACN'-[3-[2-(diethylamino)ethyl]-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]thiophene-2-carboximidamide;dihydrochloride
SMILESCCOc1ccc(Cc2nc3ccc(/N=C(\N)c4cccs4)cc3n2CCN(CC)CC)cc1.Cl.Cl
InChIInChI=1S/C27H33N5OS.2ClH/c1-4-31(5-2)15-16-32-24-19-21(29-27(28)25-8-7-17-34-25)11-14-23(24)30-26(32)18-20-9-12-22(13-10-20)33-6-3;;/h7-14,17,19H,4-6,15-16,18H2,1-3H3,(H2,28,29);2*1H
InChIKeyVKTJRMMBXRNWQU-UHFFFAOYSA-N
MW548.58 g/mol
LogP6.31
Rot. Bonds11

About N'-[3-[2-(diethylamino)ethyl]-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]thiophene-2-carboximidamide;dihydrochloride

N'-[3-[2-(diethylamino)ethyl]-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]thiophene-2-carboximidamide;dihydrochloride (PubChem CID 62706768) has the molecular formula C27H35Cl2N5OS and a molecular weight of 548.58 g/mol. Its IUPAC name is N'-[3-[2-(diethylamino)ethyl]-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]thiophene-2-carboximidamide;dihydrochloride.

Molecular Properties

Compound NameN'-[3-[2-(diethylamino)ethyl]-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]thiophene-2-carboximidamide;dihydrochloride
PubChem CID62706768
Molecular FormulaC27H35Cl2N5OS
Molecular Weight548.58 g/mol
Exact Mass547.19
IUPAC NameN'-[3-[2-(diethylamino)ethyl]-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]thiophene-2-carboximidamide;dihydrochloride
SMILESCCOc1ccc(Cc2nc3ccc(/N=C(\N)c4cccs4)cc3n2CCN(CC)CC)cc1.Cl.Cl
InChIInChI=1S/C27H33N5OS.2ClH/c1-4-31(5-2)15-16-32-24-19-21(29-27(28)25-8-7-17-34-25)11-14-23(24)30-26(32)18-20-9-12-22(13-10-20)33-6-3;;/h7-14,17,19H,4-6,15-16,18H2,1-3H3,(H2,28,29);2*1H
InChIKeyVKTJRMMBXRNWQU-UHFFFAOYSA-N
XLogP6.31
TPSA68.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.58
LogP ≤ 56.31
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'-[3-[2-(diethylamino)ethyl]-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]thiophene-2-carboximidamide;dihydrochloride?
The IUPAC name of N'-[3-[2-(diethylamino)ethyl]-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]thiophene-2-carboximidamide;dihydrochloride (CID 62706768) is N'-[3-[2-(diethylamino)ethyl]-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]thiophene-2-carboximidamide;dihydrochloride.
What is the SMILES notation for N'-[3-[2-(diethylamino)ethyl]-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]thiophene-2-carboximidamide;dihydrochloride?
The canonical SMILES for N'-[3-[2-(diethylamino)ethyl]-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]thiophene-2-carboximidamide;dihydrochloride is CCOc1ccc(Cc2nc3ccc(/N=C(\N)c4cccs4)cc3n2CCN(CC)CC)cc1.Cl.Cl.
What is the InChIKey of N'-[3-[2-(diethylamino)ethyl]-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]thiophene-2-carboximidamide;dihydrochloride?
The InChIKey is VKTJRMMBXRNWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5OS.2ClH/c1-4-31(5-2)15-16-32-24-19-21(29-27(28)25-8-7-17-34-25)11-14-23(24)30-26(32)18-20-9-12-22(13-10-20)33-6-3;;/h7-14,17,19H,4-6,15-16,18H2,1-3H3,(H2,28,29);2*1H.
What are the key properties of N'-[3-[2-(diethylamino)ethyl]-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]thiophene-2-carboximidamide;dihydrochloride?
N'-[3-[2-(diethylamino)ethyl]-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]thiophene-2-carboximidamide;dihydrochloride has a molecular weight of 548.58 g/mol, XLogP of 6.31, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[2-(diethylamino)ethyl]-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]thiophene-2-carboximidamide;dihydrochloride is sourced from PubChem (CID 62706768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).