3-[2-[(2,6-dichlorophenyl)methyl]benzimidazol-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one

C23H26Cl2N4O — CID 51066922

IUPAC3-[2-[(2,6-dichlorophenyl)methyl]benzimidazol-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one
SMILESCCN1CCN(C(=O)CCn2c(Cc3c(Cl)cccc3Cl)nc3ccccc32)CC1
InChIInChI=1S/C23H26Cl2N4O/c1-2-27-12-14-28(15-13-27)23(30)10-11-29-21-9-4-3-8-20(21)26-22(29)16-17-18(24)6-5-7-19(17)25/h3-9H,2,10-16H2,1H3
InChIKeyCAWLUBRRBLMFJH-UHFFFAOYSA-N
MW445.39 g/mol
LogP4.49
Rot. Bonds6

About 3-[2-[(2,6-dichlorophenyl)methyl]benzimidazol-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one

3-[2-[(2,6-dichlorophenyl)methyl]benzimidazol-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one (PubChem CID 51066922) has the molecular formula C23H26Cl2N4O and a molecular weight of 445.39 g/mol. Its IUPAC name is 3-[2-[(2,6-dichlorophenyl)methyl]benzimidazol-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[2-[(2,6-dichlorophenyl)methyl]benzimidazol-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one
PubChem CID51066922
Molecular FormulaC23H26Cl2N4O
Molecular Weight445.39 g/mol
Exact Mass444.15
IUPAC Name3-[2-[(2,6-dichlorophenyl)methyl]benzimidazol-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one
SMILESCCN1CCN(C(=O)CCn2c(Cc3c(Cl)cccc3Cl)nc3ccccc32)CC1
InChIInChI=1S/C23H26Cl2N4O/c1-2-27-12-14-28(15-13-27)23(30)10-11-29-21-9-4-3-8-20(21)26-22(29)16-17-18(24)6-5-7-19(17)25/h3-9H,2,10-16H2,1H3
InChIKeyCAWLUBRRBLMFJH-UHFFFAOYSA-N
XLogP4.49
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.39
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,6-dichlorophenyl)-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 100601115
3-[2-[(2,6-dichlorophenyl)methyl]benzimidazol-1-yl]-N-(4-methoxyphenyl)propanamide
CID 51066923
methyl 2-[2-[(2,6-dichlorophenyl)methyl]benzimidazol-1-yl]acetate
CID 86717115
2-[5,6-dichloro-2-[(2-fluorophenyl)methyl]benzimidazol-1-yl]-1-(4-ethylpiperazin-1-yl)ethanone
CID 83282235
2-[2-[(2,6-dichlorophenyl)methyl]benzimidazol-1-yl]-N-methyl-N-(1-methylpiperidin-4-yl)acetamide
CID 42810558
3-[2-[(2-chlorophenyl)methyl]benzimidazol-1-yl]-N-propylpropanamide
CID 42810560
2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-(4-ethylpiperazin-1-yl)ethanone
CID 112759939
3-(2,6-dichloroanilino)-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 109017608
N-[[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]methyl]cyclopropanecarboxamide
CID 16969925
1-(azepan-1-yl)-3-[2-(3-chlorophenyl)benzimidazol-1-yl]propan-1-one
CID 17002094
1-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3-piperidin-1-ylquinoxalin-2-one
CID 91951434
1-[4-[[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]butan-1-one
CID 164619930

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2,6-dichlorophenyl)methyl]benzimidazol-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-[2-[(2,6-dichlorophenyl)methyl]benzimidazol-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one (CID 51066922) is 3-[2-[(2,6-dichlorophenyl)methyl]benzimidazol-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-[2-[(2,6-dichlorophenyl)methyl]benzimidazol-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-[2-[(2,6-dichlorophenyl)methyl]benzimidazol-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one is CCN1CCN(C(=O)CCn2c(Cc3c(Cl)cccc3Cl)nc3ccccc32)CC1.
What is the InChIKey of 3-[2-[(2,6-dichlorophenyl)methyl]benzimidazol-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one?
The InChIKey is CAWLUBRRBLMFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N4O/c1-2-27-12-14-28(15-13-27)23(30)10-11-29-21-9-4-3-8-20(21)26-22(29)16-17-18(24)6-5-7-19(17)25/h3-9H,2,10-16H2,1H3.
What are the key properties of 3-[2-[(2,6-dichlorophenyl)methyl]benzimidazol-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one?
3-[2-[(2,6-dichlorophenyl)methyl]benzimidazol-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one has a molecular weight of 445.39 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2,6-dichlorophenyl)methyl]benzimidazol-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 51066922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).