2-[2-imino-3-(2-piperidin-1-ylethyl)benzimidazol-1-yl]-1-(3-nitrophenyl)ethanone;hydrobromide

C22H26BrN5O3 — CID 2881787

IUPAC2-[2-imino-3-(2-piperidin-1-ylethyl)benzimidazol-1-yl]-1-(3-nitrophenyl)ethanone;hydrobromide
SMILESBr.[H]/N=c1\n(CCN2CCCCC2)c2ccccc2n1CC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H25N5O3.BrH/c23-22-25(14-13-24-11-4-1-5-12-24)19-9-2-3-10-20(19)26(22)16-21(28)17-7-6-8-18(15-17)27(29)30;/h2-3,6-10,15,23H,1,4-5,11-14,16H2;1H/b23-22+;
InChIKeyYIHQJEHHUYYBOY-PGCQSHBKSA-N
MW488.39 g/mol
LogP3.78
Rot. Bonds7

About 2-[2-imino-3-(2-piperidin-1-ylethyl)benzimidazol-1-yl]-1-(3-nitrophenyl)ethanone;hydrobromide

2-[2-imino-3-(2-piperidin-1-ylethyl)benzimidazol-1-yl]-1-(3-nitrophenyl)ethanone;hydrobromide (PubChem CID 2881787) has the molecular formula C22H26BrN5O3 and a molecular weight of 488.39 g/mol. Its IUPAC name is 2-[2-imino-3-(2-piperidin-1-ylethyl)benzimidazol-1-yl]-1-(3-nitrophenyl)ethanone;hydrobromide.

Molecular Properties

Compound Name2-[2-imino-3-(2-piperidin-1-ylethyl)benzimidazol-1-yl]-1-(3-nitrophenyl)ethanone;hydrobromide
PubChem CID2881787
Molecular FormulaC22H26BrN5O3
Molecular Weight488.39 g/mol
Exact Mass487.12
IUPAC Name2-[2-imino-3-(2-piperidin-1-ylethyl)benzimidazol-1-yl]-1-(3-nitrophenyl)ethanone;hydrobromide
SMILESBr.[H]/N=c1\n(CCN2CCCCC2)c2ccccc2n1CC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H25N5O3.BrH/c23-22-25(14-13-24-11-4-1-5-12-24)19-9-2-3-10-20(19)26(22)16-21(28)17-7-6-8-18(15-17)27(29)30;/h2-3,6-10,15,23H,1,4-5,11-14,16H2;1H/b23-22+;
InChIKeyYIHQJEHHUYYBOY-PGCQSHBKSA-N
XLogP3.78
TPSA97.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.39
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 24761194
CID 24761194
CID 2852336
CID 2852336
CID 15944877
CID 15944877
CID 2859255
CID 2859255
CID 2849764
CID 2849764
CID 2852956
CID 2852956
CID 2881349
CID 2881349
CID 2881369
CID 2881369
CID 2881390
CID 2881390
CID 2881687
CID 2881687
CID 90670824
CID 90670824
CID 90670825
CID 90670825

Frequently Asked Questions

What is the IUPAC name of 2-[2-imino-3-(2-piperidin-1-ylethyl)benzimidazol-1-yl]-1-(3-nitrophenyl)ethanone;hydrobromide?
The IUPAC name of 2-[2-imino-3-(2-piperidin-1-ylethyl)benzimidazol-1-yl]-1-(3-nitrophenyl)ethanone;hydrobromide (CID 2881787) is 2-[2-imino-3-(2-piperidin-1-ylethyl)benzimidazol-1-yl]-1-(3-nitrophenyl)ethanone;hydrobromide.
What is the SMILES notation for 2-[2-imino-3-(2-piperidin-1-ylethyl)benzimidazol-1-yl]-1-(3-nitrophenyl)ethanone;hydrobromide?
The canonical SMILES for 2-[2-imino-3-(2-piperidin-1-ylethyl)benzimidazol-1-yl]-1-(3-nitrophenyl)ethanone;hydrobromide is Br.[H]/N=c1\n(CCN2CCCCC2)c2ccccc2n1CC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[2-imino-3-(2-piperidin-1-ylethyl)benzimidazol-1-yl]-1-(3-nitrophenyl)ethanone;hydrobromide?
The InChIKey is YIHQJEHHUYYBOY-PGCQSHBKSA-N. The full InChI is InChI=1S/C22H25N5O3.BrH/c23-22-25(14-13-24-11-4-1-5-12-24)19-9-2-3-10-20(19)26(22)16-21(28)17-7-6-8-18(15-17)27(29)30;/h2-3,6-10,15,23H,1,4-5,11-14,16H2;1H/b23-22+;.
What are the key properties of 2-[2-imino-3-(2-piperidin-1-ylethyl)benzimidazol-1-yl]-1-(3-nitrophenyl)ethanone;hydrobromide?
2-[2-imino-3-(2-piperidin-1-ylethyl)benzimidazol-1-yl]-1-(3-nitrophenyl)ethanone;hydrobromide has a molecular weight of 488.39 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-imino-3-(2-piperidin-1-ylethyl)benzimidazol-1-yl]-1-(3-nitrophenyl)ethanone;hydrobromide is sourced from PubChem (CID 2881787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).