7-(1-cyclohexylbenzimidazol-5-yl)-5-[2-(diethylamino)ethyl-methylamino]-3H-benzimidazole-4-carboxamide;7-(1-cyclohexylbenzimidazol-5-yl)-5-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-3H-benzimidazole-4-carboxamide

C56H72N14O2 — CID 118338623

IUPAC7-(1-cyclohexylbenzimidazol-5-yl)-5-[2-(diethylamino)ethyl-methylamino]-3H-benzimidazole-4-carboxamide;7-(1-cyclohexylbenzimidazol-5-yl)-5-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-3H-benzimidazole-4-carboxamide
SMILESCCN(CC)CCN(C)c1cc(-c2ccc3c(c2)ncn3C2CCCCC2)c2nc[nH]c2c1C(N)=O.CN(CC1CCCN1C)c1cc(-c2ccc3c(c2)ncn3C2CCCCC2)c2nc[nH]c2c1C(N)=O
InChIInChI=1S/C28H35N7O.C28H37N7O/c1-33-12-6-9-20(33)15-34(2)24-14-21(26-27(31-16-30-26)25(24)28(29)36)18-10-11-23-22(13-18)32-17-35(23)19-7-4-3-5-8-19;1-4-34(5-2)14-13-33(3)24-16-21(26-27(31-17-30-26)25(24)28(29)36)19-11-12-23-22(15-19)32-18-35(23)20-9-7-6-8-10-20/h10-11,13-14,16-17,19-20H,3-9,12,15H2,1-2H3,(H2,29,36)(H,30,31);11-12,15-18,20H,4-10,13-14H2,1-3H3,(H2,29,36)(H,30,31)
InChIKeyXOGBPWRRKUYILF-UHFFFAOYSA-N
MW973.29 g/mol
LogP9.68
Rot. Bonds15

About 7-(1-cyclohexylbenzimidazol-5-yl)-5-[2-(diethylamino)ethyl-methylamino]-3H-benzimidazole-4-carboxamide;7-(1-cyclohexylbenzimidazol-5-yl)-5-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-3H-benzimidazole-4-carboxamide

7-(1-cyclohexylbenzimidazol-5-yl)-5-[2-(diethylamino)ethyl-methylamino]-3H-benzimidazole-4-carboxamide;7-(1-cyclohexylbenzimidazol-5-yl)-5-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-3H-benzimidazole-4-carboxamide (PubChem CID 118338623) has the molecular formula C56H72N14O2 and a molecular weight of 973.29 g/mol. Its IUPAC name is 7-(1-cyclohexylbenzimidazol-5-yl)-5-[2-(diethylamino)ethyl-methylamino]-3H-benzimidazole-4-carboxamide;7-(1-cyclohexylbenzimidazol-5-yl)-5-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-3H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name7-(1-cyclohexylbenzimidazol-5-yl)-5-[2-(diethylamino)ethyl-methylamino]-3H-benzimidazole-4-carboxamide;7-(1-cyclohexylbenzimidazol-5-yl)-5-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-3H-benzimidazole-4-carboxamide
PubChem CID118338623
Molecular FormulaC56H72N14O2
Molecular Weight973.29 g/mol
Exact Mass972.60
IUPAC Name7-(1-cyclohexylbenzimidazol-5-yl)-5-[2-(diethylamino)ethyl-methylamino]-3H-benzimidazole-4-carboxamide;7-(1-cyclohexylbenzimidazol-5-yl)-5-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-3H-benzimidazole-4-carboxamide
SMILESCCN(CC)CCN(C)c1cc(-c2ccc3c(c2)ncn3C2CCCCC2)c2nc[nH]c2c1C(N)=O.CN(CC1CCCN1C)c1cc(-c2ccc3c(c2)ncn3C2CCCCC2)c2nc[nH]c2c1C(N)=O
InChIInChI=1S/C28H35N7O.C28H37N7O/c1-33-12-6-9-20(33)15-34(2)24-14-21(26-27(31-16-30-26)25(24)28(29)36)18-10-11-23-22(13-18)32-17-35(23)19-7-4-3-5-8-19;1-4-34(5-2)14-13-33(3)24-16-21(26-27(31-17-30-26)25(24)28(29)36)19-11-12-23-22(15-19)32-18-35(23)20-9-7-6-8-10-20/h10-11,13-14,16-17,19-20H,3-9,12,15H2,1-2H3,(H2,29,36)(H,30,31);11-12,15-18,20H,4-10,13-14H2,1-3H3,(H2,29,36)(H,30,31)
InChIKeyXOGBPWRRKUYILF-UHFFFAOYSA-N
XLogP9.68
TPSA192.14 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500973.29
LogP ≤ 59.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 7-(1-cyclohexylbenzimidazol-5-yl)-5-[2-(diethylamino)ethyl-methylamino]-3H-benzimidazole-4-carboxamide;7-(1-cyclohexylbenzimidazol-5-yl)-5-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-3H-benzimidazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(1-cyclohexylbenzimidazol-5-yl)-5-[2-(diethylamino)ethyl-methylamino]-3H-benzimidazole-4-carboxamide;7-(1-cyclohexylbenzimidazol-5-yl)-5-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-3H-benzimidazole-4-carboxamide?
The IUPAC name of 7-(1-cyclohexylbenzimidazol-5-yl)-5-[2-(diethylamino)ethyl-methylamino]-3H-benzimidazole-4-carboxamide;7-(1-cyclohexylbenzimidazol-5-yl)-5-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-3H-benzimidazole-4-carboxamide (CID 118338623) is 7-(1-cyclohexylbenzimidazol-5-yl)-5-[2-(diethylamino)ethyl-methylamino]-3H-benzimidazole-4-carboxamide;7-(1-cyclohexylbenzimidazol-5-yl)-5-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-3H-benzimidazole-4-carboxamide.
What is the SMILES notation for 7-(1-cyclohexylbenzimidazol-5-yl)-5-[2-(diethylamino)ethyl-methylamino]-3H-benzimidazole-4-carboxamide;7-(1-cyclohexylbenzimidazol-5-yl)-5-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-3H-benzimidazole-4-carboxamide?
The canonical SMILES for 7-(1-cyclohexylbenzimidazol-5-yl)-5-[2-(diethylamino)ethyl-methylamino]-3H-benzimidazole-4-carboxamide;7-(1-cyclohexylbenzimidazol-5-yl)-5-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-3H-benzimidazole-4-carboxamide is CCN(CC)CCN(C)c1cc(-c2ccc3c(c2)ncn3C2CCCCC2)c2nc[nH]c2c1C(N)=O.CN(CC1CCCN1C)c1cc(-c2ccc3c(c2)ncn3C2CCCCC2)c2nc[nH]c2c1C(N)=O.
What is the InChIKey of 7-(1-cyclohexylbenzimidazol-5-yl)-5-[2-(diethylamino)ethyl-methylamino]-3H-benzimidazole-4-carboxamide;7-(1-cyclohexylbenzimidazol-5-yl)-5-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-3H-benzimidazole-4-carboxamide?
The InChIKey is XOGBPWRRKUYILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O.C28H37N7O/c1-33-12-6-9-20(33)15-34(2)24-14-21(26-27(31-16-30-26)25(24)28(29)36)18-10-11-23-22(13-18)32-17-35(23)19-7-4-3-5-8-19;1-4-34(5-2)14-13-33(3)24-16-21(26-27(31-17-30-26)25(24)28(29)36)19-11-12-23-22(15-19)32-18-35(23)20-9-7-6-8-10-20/h10-11,13-14,16-17,19-20H,3-9,12,15H2,1-2H3,(H2,29,36)(H,30,31);11-12,15-18,20H,4-10,13-14H2,1-3H3,(H2,29,36)(H,30,31).
What are the key properties of 7-(1-cyclohexylbenzimidazol-5-yl)-5-[2-(diethylamino)ethyl-methylamino]-3H-benzimidazole-4-carboxamide;7-(1-cyclohexylbenzimidazol-5-yl)-5-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-3H-benzimidazole-4-carboxamide?
7-(1-cyclohexylbenzimidazol-5-yl)-5-[2-(diethylamino)ethyl-methylamino]-3H-benzimidazole-4-carboxamide;7-(1-cyclohexylbenzimidazol-5-yl)-5-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-3H-benzimidazole-4-carboxamide has a molecular weight of 973.29 g/mol, XLogP of 9.68, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-cyclohexylbenzimidazol-5-yl)-5-[2-(diethylamino)ethyl-methylamino]-3H-benzimidazole-4-carboxamide;7-(1-cyclohexylbenzimidazol-5-yl)-5-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-3H-benzimidazole-4-carboxamide is sourced from PubChem (CID 118338623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).