1-(4-methylpiperazin-1-yl)-2-(4,5,6,7-tetrachlorobenzimidazol-1-yl)ethanone

C14H14Cl4N4O — CID 71483305

IUPAC1-(4-methylpiperazin-1-yl)-2-(4,5,6,7-tetrachlorobenzimidazol-1-yl)ethanone
SMILESCN1CCN(C(=O)Cn2cnc3c(Cl)c(Cl)c(Cl)c(Cl)c32)CC1
InChIInChI=1S/C14H14Cl4N4O/c1-20-2-4-21(5-3-20)8(23)6-22-7-19-13-11(17)9(15)10(16)12(18)14(13)22/h7H,2-6H2,1H3
InChIKeyCDKFMHWAYXWGEI-UHFFFAOYSA-N
MW396.11 g/mol
LogP3.42
Rot. Bonds2

About 1-(4-methylpiperazin-1-yl)-2-(4,5,6,7-tetrachlorobenzimidazol-1-yl)ethanone

1-(4-methylpiperazin-1-yl)-2-(4,5,6,7-tetrachlorobenzimidazol-1-yl)ethanone (PubChem CID 71483305) has the molecular formula C14H14Cl4N4O and a molecular weight of 396.11 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-2-(4,5,6,7-tetrachlorobenzimidazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)-2-(4,5,6,7-tetrachlorobenzimidazol-1-yl)ethanone
PubChem CID71483305
Molecular FormulaC14H14Cl4N4O
Molecular Weight396.11 g/mol
Exact Mass393.99
IUPAC Name1-(4-methylpiperazin-1-yl)-2-(4,5,6,7-tetrachlorobenzimidazol-1-yl)ethanone
SMILESCN1CCN(C(=O)Cn2cnc3c(Cl)c(Cl)c(Cl)c(Cl)c32)CC1
InChIInChI=1S/C14H14Cl4N4O/c1-20-2-4-21(5-3-20)8(23)6-22-7-19-13-11(17)9(15)10(16)12(18)14(13)22/h7H,2-6H2,1H3
InChIKeyCDKFMHWAYXWGEI-UHFFFAOYSA-N
XLogP3.42
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.11
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 103483835
1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]imidazole-4-carboxylic acid
CID 106717027
2-(6-chloroindol-1-yl)-1-(4-methylpiperazin-1-yl)ethanone
CID 39036168
1,2-bis(4-methylpiperazin-1-yl)ethanone
CID 160964399
2-(3-aminopyrazol-1-yl)-1-(4-methylpiperazin-1-yl)ethanone
CID 54594517
ethyl 4-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]piperazine-1-carboxylate
CID 1116251
2-(6-chloroindazol-1-yl)-1-(4-methylpiperazin-1-yl)ethanone
CID 126459256
ethane;1-(4-methylpiperazin-1-yl)-2-(2-methylpyrrolo[2,3-d]pyrimidin-7-yl)ethanone
CID 144655013
2-(4-methylpiperazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 108995384
1-[2-(azepan-1-yl)-2-oxoethyl]-3-chloropyrazin-2-one
CID 114561652
3-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-8-methylquinazolin-4-one
CID 60556980
2-(5-amino-6-chloroindazol-2-yl)-1-(4-methylpiperazin-1-yl)ethanone
CID 118182494

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)-2-(4,5,6,7-tetrachlorobenzimidazol-1-yl)ethanone?
The IUPAC name of 1-(4-methylpiperazin-1-yl)-2-(4,5,6,7-tetrachlorobenzimidazol-1-yl)ethanone (CID 71483305) is 1-(4-methylpiperazin-1-yl)-2-(4,5,6,7-tetrachlorobenzimidazol-1-yl)ethanone.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)-2-(4,5,6,7-tetrachlorobenzimidazol-1-yl)ethanone?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)-2-(4,5,6,7-tetrachlorobenzimidazol-1-yl)ethanone is CN1CCN(C(=O)Cn2cnc3c(Cl)c(Cl)c(Cl)c(Cl)c32)CC1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-2-(4,5,6,7-tetrachlorobenzimidazol-1-yl)ethanone?
The InChIKey is CDKFMHWAYXWGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl4N4O/c1-20-2-4-21(5-3-20)8(23)6-22-7-19-13-11(17)9(15)10(16)12(18)14(13)22/h7H,2-6H2,1H3.
What are the key properties of 1-(4-methylpiperazin-1-yl)-2-(4,5,6,7-tetrachlorobenzimidazol-1-yl)ethanone?
1-(4-methylpiperazin-1-yl)-2-(4,5,6,7-tetrachlorobenzimidazol-1-yl)ethanone has a molecular weight of 396.11 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)-2-(4,5,6,7-tetrachlorobenzimidazol-1-yl)ethanone is sourced from PubChem (CID 71483305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).