2-[[4-carbamoyl-7-(1-ethylbenzimidazol-5-yl)-3H-benzimidazol-5-yl]oxy]ethyl-dimethylazanium

C21H25N6O2+ — CID 146012344

IUPAC2-[[4-carbamoyl-7-(1-ethylbenzimidazol-5-yl)-3H-benzimidazol-5-yl]oxy]ethyl-dimethylazanium
SMILESCCn1cnc2cc(-c3cc(OCC[NH+](C)C)c(C(N)=O)c4[nH]cnc34)ccc21
InChIInChI=1S/C21H24N6O2/c1-4-27-12-25-15-9-13(5-6-16(15)27)14-10-17(29-8-7-26(2)3)18(21(22)28)20-19(14)23-11-24-20/h5-6,9-12H,4,7-8H2,1-3H3,(H2,22,28)(H,23,24)/p+1
InChIKeyAPQDNQILCACUFF-UHFFFAOYSA-O
MW393.47 g/mol
LogP1.22
Rot. Bonds7

About 2-[[4-carbamoyl-7-(1-ethylbenzimidazol-5-yl)-3H-benzimidazol-5-yl]oxy]ethyl-dimethylazanium

2-[[4-carbamoyl-7-(1-ethylbenzimidazol-5-yl)-3H-benzimidazol-5-yl]oxy]ethyl-dimethylazanium (PubChem CID 146012344) has the molecular formula C21H25N6O2+ and a molecular weight of 393.47 g/mol. Its IUPAC name is 2-[[4-carbamoyl-7-(1-ethylbenzimidazol-5-yl)-3H-benzimidazol-5-yl]oxy]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[[4-carbamoyl-7-(1-ethylbenzimidazol-5-yl)-3H-benzimidazol-5-yl]oxy]ethyl-dimethylazanium
PubChem CID146012344
Molecular FormulaC21H25N6O2+
Molecular Weight393.47 g/mol
Exact Mass393.20
IUPAC Name2-[[4-carbamoyl-7-(1-ethylbenzimidazol-5-yl)-3H-benzimidazol-5-yl]oxy]ethyl-dimethylazanium
SMILESCCn1cnc2cc(-c3cc(OCC[NH+](C)C)c(C(N)=O)c4[nH]cnc34)ccc21
InChIInChI=1S/C21H24N6O2/c1-4-27-12-25-15-9-13(5-6-16(15)27)14-10-17(29-8-7-26(2)3)18(21(22)28)20-19(14)23-11-24-20/h5-6,9-12H,4,7-8H2,1-3H3,(H2,22,28)(H,23,24)/p+1
InChIKeyAPQDNQILCACUFF-UHFFFAOYSA-O
XLogP1.22
TPSA103.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-carbamoyl-7-(1-ethylbenzimidazol-5-yl)-3H-benzimidazol-5-yl]oxy]ethyl-dimethylazanium?
The IUPAC name of 2-[[4-carbamoyl-7-(1-ethylbenzimidazol-5-yl)-3H-benzimidazol-5-yl]oxy]ethyl-dimethylazanium (CID 146012344) is 2-[[4-carbamoyl-7-(1-ethylbenzimidazol-5-yl)-3H-benzimidazol-5-yl]oxy]ethyl-dimethylazanium.
What is the SMILES notation for 2-[[4-carbamoyl-7-(1-ethylbenzimidazol-5-yl)-3H-benzimidazol-5-yl]oxy]ethyl-dimethylazanium?
The canonical SMILES for 2-[[4-carbamoyl-7-(1-ethylbenzimidazol-5-yl)-3H-benzimidazol-5-yl]oxy]ethyl-dimethylazanium is CCn1cnc2cc(-c3cc(OCC[NH+](C)C)c(C(N)=O)c4[nH]cnc34)ccc21.
What is the InChIKey of 2-[[4-carbamoyl-7-(1-ethylbenzimidazol-5-yl)-3H-benzimidazol-5-yl]oxy]ethyl-dimethylazanium?
The InChIKey is APQDNQILCACUFF-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24N6O2/c1-4-27-12-25-15-9-13(5-6-16(15)27)14-10-17(29-8-7-26(2)3)18(21(22)28)20-19(14)23-11-24-20/h5-6,9-12H,4,7-8H2,1-3H3,(H2,22,28)(H,23,24)/p+1.
What are the key properties of 2-[[4-carbamoyl-7-(1-ethylbenzimidazol-5-yl)-3H-benzimidazol-5-yl]oxy]ethyl-dimethylazanium?
2-[[4-carbamoyl-7-(1-ethylbenzimidazol-5-yl)-3H-benzimidazol-5-yl]oxy]ethyl-dimethylazanium has a molecular weight of 393.47 g/mol, XLogP of 1.22, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-carbamoyl-7-(1-ethylbenzimidazol-5-yl)-3H-benzimidazol-5-yl]oxy]ethyl-dimethylazanium is sourced from PubChem (CID 146012344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).