1-[3-[3-[5-(diethylcarbamoyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-1-yl]propyl-methylamino]propyl]-2-[(4-ethoxyphenyl)methyl]-N,N-diethylbenzimidazole-5-carboxamide

C49H63N7O4 — CID 118706313

IUPAC1-[3-[3-[5-(diethylcarbamoyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-1-yl]propyl-methylamino]propyl]-2-[(4-ethoxyphenyl)methyl]-N,N-diethylbenzimidazole-5-carboxamide
SMILESCCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCCN(C)CCCn2c(Cc3ccc(OCC)cc3)nc3cc(C(=O)N(CC)CC)ccc32)cc1
InChIInChI=1S/C49H63N7O4/c1-8-53(9-2)48(57)38-20-26-44-42(34-38)50-46(32-36-16-22-40(23-17-36)59-12-5)55(44)30-14-28-52(7)29-15-31-56-45-27-21-39(49(58)54(10-3)11-4)35-43(45)51-47(56)33-37-18-24-41(25-19-37)60-13-6/h16-27,34-35H,8-15,28-33H2,1-7H3
InChIKeyBAYIEZIVBJSDAA-UHFFFAOYSA-N
MW814.09 g/mol
LogP8.74
Rot. Bonds22

About 1-[3-[3-[5-(diethylcarbamoyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-1-yl]propyl-methylamino]propyl]-2-[(4-ethoxyphenyl)methyl]-N,N-diethylbenzimidazole-5-carboxamide

1-[3-[3-[5-(diethylcarbamoyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-1-yl]propyl-methylamino]propyl]-2-[(4-ethoxyphenyl)methyl]-N,N-diethylbenzimidazole-5-carboxamide (PubChem CID 118706313) has the molecular formula C49H63N7O4 and a molecular weight of 814.09 g/mol. Its IUPAC name is 1-[3-[3-[5-(diethylcarbamoyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-1-yl]propyl-methylamino]propyl]-2-[(4-ethoxyphenyl)methyl]-N,N-diethylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-[3-[5-(diethylcarbamoyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-1-yl]propyl-methylamino]propyl]-2-[(4-ethoxyphenyl)methyl]-N,N-diethylbenzimidazole-5-carboxamide
PubChem CID118706313
Molecular FormulaC49H63N7O4
Molecular Weight814.09 g/mol
Exact Mass813.49
IUPAC Name1-[3-[3-[5-(diethylcarbamoyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-1-yl]propyl-methylamino]propyl]-2-[(4-ethoxyphenyl)methyl]-N,N-diethylbenzimidazole-5-carboxamide
SMILESCCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCCN(C)CCCn2c(Cc3ccc(OCC)cc3)nc3cc(C(=O)N(CC)CC)ccc32)cc1
InChIInChI=1S/C49H63N7O4/c1-8-53(9-2)48(57)38-20-26-44-42(34-38)50-46(32-36-16-22-40(23-17-36)59-12-5)55(44)30-14-28-52(7)29-15-31-56-45-27-21-39(49(58)54(10-3)11-4)35-43(45)51-47(56)33-37-18-24-41(25-19-37)60-13-6/h16-27,34-35H,8-15,28-33H2,1-7H3
InChIKeyBAYIEZIVBJSDAA-UHFFFAOYSA-N
XLogP8.74
TPSA97.96 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.09
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[5-(diethylcarbamoyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-1-yl]propyl-methylamino]propyl]-2-[(4-ethoxyphenyl)methyl]-N,N-diethylbenzimidazole-5-carboxamide?
The IUPAC name of 1-[3-[3-[5-(diethylcarbamoyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-1-yl]propyl-methylamino]propyl]-2-[(4-ethoxyphenyl)methyl]-N,N-diethylbenzimidazole-5-carboxamide (CID 118706313) is 1-[3-[3-[5-(diethylcarbamoyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-1-yl]propyl-methylamino]propyl]-2-[(4-ethoxyphenyl)methyl]-N,N-diethylbenzimidazole-5-carboxamide.
What is the SMILES notation for 1-[3-[3-[5-(diethylcarbamoyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-1-yl]propyl-methylamino]propyl]-2-[(4-ethoxyphenyl)methyl]-N,N-diethylbenzimidazole-5-carboxamide?
The canonical SMILES for 1-[3-[3-[5-(diethylcarbamoyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-1-yl]propyl-methylamino]propyl]-2-[(4-ethoxyphenyl)methyl]-N,N-diethylbenzimidazole-5-carboxamide is CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCCN(C)CCCn2c(Cc3ccc(OCC)cc3)nc3cc(C(=O)N(CC)CC)ccc32)cc1.
What is the InChIKey of 1-[3-[3-[5-(diethylcarbamoyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-1-yl]propyl-methylamino]propyl]-2-[(4-ethoxyphenyl)methyl]-N,N-diethylbenzimidazole-5-carboxamide?
The InChIKey is BAYIEZIVBJSDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H63N7O4/c1-8-53(9-2)48(57)38-20-26-44-42(34-38)50-46(32-36-16-22-40(23-17-36)59-12-5)55(44)30-14-28-52(7)29-15-31-56-45-27-21-39(49(58)54(10-3)11-4)35-43(45)51-47(56)33-37-18-24-41(25-19-37)60-13-6/h16-27,34-35H,8-15,28-33H2,1-7H3.
What are the key properties of 1-[3-[3-[5-(diethylcarbamoyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-1-yl]propyl-methylamino]propyl]-2-[(4-ethoxyphenyl)methyl]-N,N-diethylbenzimidazole-5-carboxamide?
1-[3-[3-[5-(diethylcarbamoyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-1-yl]propyl-methylamino]propyl]-2-[(4-ethoxyphenyl)methyl]-N,N-diethylbenzimidazole-5-carboxamide has a molecular weight of 814.09 g/mol, XLogP of 8.74, 22 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[5-(diethylcarbamoyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-1-yl]propyl-methylamino]propyl]-2-[(4-ethoxyphenyl)methyl]-N,N-diethylbenzimidazole-5-carboxamide is sourced from PubChem (CID 118706313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).