5-[2-(dimethylamino)ethyl-methylamino]-7-[1-(oxan-3-yl)benzimidazol-5-yl]-3H-benzimidazole-4-carboxamide

C25H31N7O2 — CID 118338360

IUPAC5-[2-(dimethylamino)ethyl-methylamino]-7-[1-(oxan-3-yl)benzimidazol-5-yl]-3H-benzimidazole-4-carboxamide
SMILESCN(C)CCN(C)c1cc(-c2ccc3c(c2)ncn3C2CCCOC2)c2nc[nH]c2c1C(N)=O
InChIInChI=1S/C25H31N7O2/c1-30(2)8-9-31(3)21-12-18(23-24(28-14-27-23)22(21)25(26)33)16-6-7-20-19(11-16)29-15-32(20)17-5-4-10-34-13-17/h6-7,11-12,14-15,17H,4-5,8-10,13H2,1-3H3,(H2,26,33)(H,27,28)
InChIKeyYVYGBSYGBKSJRH-UHFFFAOYSA-N
MW461.57 g/mol
LogP3.03
Rot. Bonds7

About 5-[2-(dimethylamino)ethyl-methylamino]-7-[1-(oxan-3-yl)benzimidazol-5-yl]-3H-benzimidazole-4-carboxamide

5-[2-(dimethylamino)ethyl-methylamino]-7-[1-(oxan-3-yl)benzimidazol-5-yl]-3H-benzimidazole-4-carboxamide (PubChem CID 118338360) has the molecular formula C25H31N7O2 and a molecular weight of 461.57 g/mol. Its IUPAC name is 5-[2-(dimethylamino)ethyl-methylamino]-7-[1-(oxan-3-yl)benzimidazol-5-yl]-3H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name5-[2-(dimethylamino)ethyl-methylamino]-7-[1-(oxan-3-yl)benzimidazol-5-yl]-3H-benzimidazole-4-carboxamide
PubChem CID118338360
Molecular FormulaC25H31N7O2
Molecular Weight461.57 g/mol
Exact Mass461.25
IUPAC Name5-[2-(dimethylamino)ethyl-methylamino]-7-[1-(oxan-3-yl)benzimidazol-5-yl]-3H-benzimidazole-4-carboxamide
SMILESCN(C)CCN(C)c1cc(-c2ccc3c(c2)ncn3C2CCCOC2)c2nc[nH]c2c1C(N)=O
InChIInChI=1S/C25H31N7O2/c1-30(2)8-9-31(3)21-12-18(23-24(28-14-27-23)22(21)25(26)33)16-6-7-20-19(11-16)29-15-32(20)17-5-4-10-34-13-17/h6-7,11-12,14-15,17H,4-5,8-10,13H2,1-3H3,(H2,26,33)(H,27,28)
InChIKeyYVYGBSYGBKSJRH-UHFFFAOYSA-N
XLogP3.03
TPSA105.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 121342392
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CID 121342393
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CID 153521671
CID 153521671
CID 154689042
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CID 135414394
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Frequently Asked Questions

What is the IUPAC name of 5-[2-(dimethylamino)ethyl-methylamino]-7-[1-(oxan-3-yl)benzimidazol-5-yl]-3H-benzimidazole-4-carboxamide?
The IUPAC name of 5-[2-(dimethylamino)ethyl-methylamino]-7-[1-(oxan-3-yl)benzimidazol-5-yl]-3H-benzimidazole-4-carboxamide (CID 118338360) is 5-[2-(dimethylamino)ethyl-methylamino]-7-[1-(oxan-3-yl)benzimidazol-5-yl]-3H-benzimidazole-4-carboxamide.
What is the SMILES notation for 5-[2-(dimethylamino)ethyl-methylamino]-7-[1-(oxan-3-yl)benzimidazol-5-yl]-3H-benzimidazole-4-carboxamide?
The canonical SMILES for 5-[2-(dimethylamino)ethyl-methylamino]-7-[1-(oxan-3-yl)benzimidazol-5-yl]-3H-benzimidazole-4-carboxamide is CN(C)CCN(C)c1cc(-c2ccc3c(c2)ncn3C2CCCOC2)c2nc[nH]c2c1C(N)=O.
What is the InChIKey of 5-[2-(dimethylamino)ethyl-methylamino]-7-[1-(oxan-3-yl)benzimidazol-5-yl]-3H-benzimidazole-4-carboxamide?
The InChIKey is YVYGBSYGBKSJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O2/c1-30(2)8-9-31(3)21-12-18(23-24(28-14-27-23)22(21)25(26)33)16-6-7-20-19(11-16)29-15-32(20)17-5-4-10-34-13-17/h6-7,11-12,14-15,17H,4-5,8-10,13H2,1-3H3,(H2,26,33)(H,27,28).
What are the key properties of 5-[2-(dimethylamino)ethyl-methylamino]-7-[1-(oxan-3-yl)benzimidazol-5-yl]-3H-benzimidazole-4-carboxamide?
5-[2-(dimethylamino)ethyl-methylamino]-7-[1-(oxan-3-yl)benzimidazol-5-yl]-3H-benzimidazole-4-carboxamide has a molecular weight of 461.57 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(dimethylamino)ethyl-methylamino]-7-[1-(oxan-3-yl)benzimidazol-5-yl]-3H-benzimidazole-4-carboxamide is sourced from PubChem (CID 118338360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).