2-[2-imino-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzimidazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone

C21H31N7O2 — CID 53361674

IUPAC2-[2-imino-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzimidazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILES[H]N=c1n(CC(=O)N2CCN(C)CC2)c2ccccc2n1CC(=O)N1CCN(C)CC1
InChIInChI=1S/C21H31N7O2/c1-23-7-11-25(12-8-23)19(29)15-27-17-5-3-4-6-18(17)28(21(27)22)16-20(30)26-13-9-24(2)10-14-26/h3-6,22H,7-16H2,1-2H3
InChIKeyJFNDIHQMAHWJNS-UHFFFAOYSA-N
MW413.53 g/mol
LogP-0.53
Rot. Bonds4

About 2-[2-imino-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzimidazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone

2-[2-imino-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzimidazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 53361674) has the molecular formula C21H31N7O2 and a molecular weight of 413.53 g/mol. Its IUPAC name is 2-[2-imino-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzimidazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[2-imino-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzimidazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID53361674
Molecular FormulaC21H31N7O2
Molecular Weight413.53 g/mol
Exact Mass413.25
IUPAC Name2-[2-imino-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzimidazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILES[H]N=c1n(CC(=O)N2CCN(C)CC2)c2ccccc2n1CC(=O)N1CCN(C)CC1
InChIInChI=1S/C21H31N7O2/c1-23-7-11-25(12-8-23)19(29)15-27-17-5-3-4-6-18(17)28(21(27)22)16-20(30)26-13-9-24(2)10-14-26/h3-6,22H,7-16H2,1-2H3
InChIKeyJFNDIHQMAHWJNS-UHFFFAOYSA-N
XLogP-0.53
TPSA80.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 5-0.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(4-phenylpiperazin-1-yl)butyl]-1H-benzo[d]imidazol-2(3H)-one
CID 23369455
1-[2-(4-phenylpiperazin-1-yl)ethyl]-1H-benzo[d]imidazol-2(3H)-one
CID 23369457
Azolimine
CID 38684
Benzimidazolone scaffold, 15g
CID 25256850
Benzimidazolone scaffold, 15i
CID 42618265
1-(1-{(2S)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-1-oxopropan-2-yl}piperidin-4-yl)-1,3-dihydro-2H-benzimidazol-2-one
CID 166451583
N-[2-(4-methylpiperazin-1-yl)ethyl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide
CID 10688893
2-(3-(1-cyclodecylpiperidin-4-yl)-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)-N-methylacetamide
CID 46880032
N-benzyl-2-[3-[2-(benzylamino)-2-oxoethyl]-2-iminobenzimidazol-1-yl]acetamide
CID 53376045
2-[3-(2-Hydrazinyl-2-oxoethyl)-2-iminobenzimidazol-1-yl]acetohydrazide
CID 53376155
1H-Benzimidazole-1-acetamide, 3-(5-amino-2-oxopentyl)-N-(3-aminopropyl)-2,3-dihydro-2-imino-
CID 56659629
3-hydroxy-N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]quinoxaline-1(2H)-carboxamide
CID 8071938

Frequently Asked Questions

What is the IUPAC name of 2-[2-imino-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzimidazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[2-imino-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzimidazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 53361674) is 2-[2-imino-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzimidazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[2-imino-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzimidazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[2-imino-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzimidazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone is [H]N=c1n(CC(=O)N2CCN(C)CC2)c2ccccc2n1CC(=O)N1CCN(C)CC1.
What is the InChIKey of 2-[2-imino-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzimidazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is JFNDIHQMAHWJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7O2/c1-23-7-11-25(12-8-23)19(29)15-27-17-5-3-4-6-18(17)28(21(27)22)16-20(30)26-13-9-24(2)10-14-26/h3-6,22H,7-16H2,1-2H3.
What are the key properties of 2-[2-imino-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzimidazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[2-imino-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzimidazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 413.53 g/mol, XLogP of -0.53, 4 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-(4-methylpiperazin-1-yl)-2-oxoethyl]benzimidazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 53361674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).