1-(1H-benzimidazol-2-ylmethyl)-2-(morpholin-4-ylmethyl)benzimidazole-5-carboxylic acid

C21H21N5O3 — CID 22181904

IUPAC1-(1H-benzimidazol-2-ylmethyl)-2-(morpholin-4-ylmethyl)benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(CN1CCOCC1)n2Cc1nc2ccccc2[nH]1
InChIInChI=1S/C21H21N5O3/c27-21(28)14-5-6-18-17(11-14)24-20(13-25-7-9-29-10-8-25)26(18)12-19-22-15-3-1-2-4-16(15)23-19/h1-6,11H,7-10,12-13H2,(H,22,23)(H,27,28)
InChIKeyYCTRGSPSPXXLEP-UHFFFAOYSA-N
MW391.43 g/mol
LogP2.49
Rot. Bonds5

About 1-(1H-benzimidazol-2-ylmethyl)-2-(morpholin-4-ylmethyl)benzimidazole-5-carboxylic acid

1-(1H-benzimidazol-2-ylmethyl)-2-(morpholin-4-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 22181904) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is 1-(1H-benzimidazol-2-ylmethyl)-2-(morpholin-4-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(1H-benzimidazol-2-ylmethyl)-2-(morpholin-4-ylmethyl)benzimidazole-5-carboxylic acid
PubChem CID22181904
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Name1-(1H-benzimidazol-2-ylmethyl)-2-(morpholin-4-ylmethyl)benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(CN1CCOCC1)n2Cc1nc2ccccc2[nH]1
InChIInChI=1S/C21H21N5O3/c27-21(28)14-5-6-18-17(11-14)24-20(13-25-7-9-29-10-8-25)26(18)12-19-22-15-3-1-2-4-16(15)23-19/h1-6,11H,7-10,12-13H2,(H,22,23)(H,27,28)
InChIKeyYCTRGSPSPXXLEP-UHFFFAOYSA-N
XLogP2.49
TPSA96.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-benzimidazol-2-ylmethyl)-2-(morpholin-4-ylmethyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 1-(1H-benzimidazol-2-ylmethyl)-2-(morpholin-4-ylmethyl)benzimidazole-5-carboxylic acid (CID 22181904) is 1-(1H-benzimidazol-2-ylmethyl)-2-(morpholin-4-ylmethyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-(1H-benzimidazol-2-ylmethyl)-2-(morpholin-4-ylmethyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-(1H-benzimidazol-2-ylmethyl)-2-(morpholin-4-ylmethyl)benzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(CN1CCOCC1)n2Cc1nc2ccccc2[nH]1.
What is the InChIKey of 1-(1H-benzimidazol-2-ylmethyl)-2-(morpholin-4-ylmethyl)benzimidazole-5-carboxylic acid?
The InChIKey is YCTRGSPSPXXLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3/c27-21(28)14-5-6-18-17(11-14)24-20(13-25-7-9-29-10-8-25)26(18)12-19-22-15-3-1-2-4-16(15)23-19/h1-6,11H,7-10,12-13H2,(H,22,23)(H,27,28).
What are the key properties of 1-(1H-benzimidazol-2-ylmethyl)-2-(morpholin-4-ylmethyl)benzimidazole-5-carboxylic acid?
1-(1H-benzimidazol-2-ylmethyl)-2-(morpholin-4-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 391.43 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-benzimidazol-2-ylmethyl)-2-(morpholin-4-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 22181904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).