1-(4-acetylpiperazin-1-yl)-2-[2-[(3-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]propan-1-one

C25H29ClN4O2 — CID 42810646

IUPAC1-(4-acetylpiperazin-1-yl)-2-[2-[(3-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]propan-1-one
SMILESCC(=O)N1CCN(C(=O)C(C)n2c(Cc3cccc(Cl)c3)nc3cc(C)c(C)cc32)CC1
InChIInChI=1S/C25H29ClN4O2/c1-16-12-22-23(13-17(16)2)30(24(27-22)15-20-6-5-7-21(26)14-20)18(3)25(32)29-10-8-28(9-11-29)19(4)31/h5-7,12-14,18H,8-11,15H2,1-4H3
InChIKeyONNQTDQGILAUNF-UHFFFAOYSA-N
MW452.99 g/mol
LogP4.15
Rot. Bonds4

About 1-(4-acetylpiperazin-1-yl)-2-[2-[(3-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]propan-1-one

1-(4-acetylpiperazin-1-yl)-2-[2-[(3-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]propan-1-one (PubChem CID 42810646) has the molecular formula C25H29ClN4O2 and a molecular weight of 452.99 g/mol. Its IUPAC name is 1-(4-acetylpiperazin-1-yl)-2-[2-[(3-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]propan-1-one.

Molecular Properties

Compound Name1-(4-acetylpiperazin-1-yl)-2-[2-[(3-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]propan-1-one
PubChem CID42810646
Molecular FormulaC25H29ClN4O2
Molecular Weight452.99 g/mol
Exact Mass452.20
IUPAC Name1-(4-acetylpiperazin-1-yl)-2-[2-[(3-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]propan-1-one
SMILESCC(=O)N1CCN(C(=O)C(C)n2c(Cc3cccc(Cl)c3)nc3cc(C)c(C)cc32)CC1
InChIInChI=1S/C25H29ClN4O2/c1-16-12-22-23(13-17(16)2)30(24(27-22)15-20-6-5-7-21(26)14-20)18(3)25(32)29-10-8-28(9-11-29)19(4)31/h5-7,12-14,18H,8-11,15H2,1-4H3
InChIKeyONNQTDQGILAUNF-UHFFFAOYSA-N
XLogP4.15
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.99
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(3-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]-1-morpholin-4-ylpropan-1-one
CID 42810643
2-[2-[(3-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 42810644
1-(4-acetylpiperazin-1-yl)-2-[5,6-dichloro-2-[(4-fluorophenyl)methyl]benzimidazol-1-yl]propan-1-one
CID 83279397
(2S)-2-[2-[(3-chlorophenyl)methyl]benzimidazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one
CID 93301110
(2R)-2-[2-[(3-chlorophenyl)methyl]benzimidazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one
CID 93301111
2-[5,6-dichloro-2-[(4-fluorophenyl)methyl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 83279576
2-[2-[(3,4-dichlorophenyl)methyl]benzimidazol-1-yl]-1-morpholin-4-ylpropan-1-one
CID 42810175
(2S)-1-(4-acetylpiperazin-1-yl)-2-amino-3-(3-chlorophenyl)propan-1-one;hydrochloride
CID 168922748
2-[2-[(3-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]-N-(2-methoxyethyl)acetamide
CID 42810621
(2R)-2-(2-benzyl-5,6-dimethylbenzimidazol-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 93301649
(2R)-2-(2-benzyl-5,6-dimethylbenzimidazol-1-yl)-N-(2-methylpropyl)butanamide
CID 93301671
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propan-1-one
CID 19536657

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylpiperazin-1-yl)-2-[2-[(3-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]propan-1-one?
The IUPAC name of 1-(4-acetylpiperazin-1-yl)-2-[2-[(3-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]propan-1-one (CID 42810646) is 1-(4-acetylpiperazin-1-yl)-2-[2-[(3-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]propan-1-one.
What is the SMILES notation for 1-(4-acetylpiperazin-1-yl)-2-[2-[(3-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]propan-1-one?
The canonical SMILES for 1-(4-acetylpiperazin-1-yl)-2-[2-[(3-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]propan-1-one is CC(=O)N1CCN(C(=O)C(C)n2c(Cc3cccc(Cl)c3)nc3cc(C)c(C)cc32)CC1.
What is the InChIKey of 1-(4-acetylpiperazin-1-yl)-2-[2-[(3-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]propan-1-one?
The InChIKey is ONNQTDQGILAUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O2/c1-16-12-22-23(13-17(16)2)30(24(27-22)15-20-6-5-7-21(26)14-20)18(3)25(32)29-10-8-28(9-11-29)19(4)31/h5-7,12-14,18H,8-11,15H2,1-4H3.
What are the key properties of 1-(4-acetylpiperazin-1-yl)-2-[2-[(3-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]propan-1-one?
1-(4-acetylpiperazin-1-yl)-2-[2-[(3-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]propan-1-one has a molecular weight of 452.99 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylpiperazin-1-yl)-2-[2-[(3-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]propan-1-one is sourced from PubChem (CID 42810646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).