5-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]-1,3-dihydrobenzimidazol-2-one

C21H24N4O4 — CID 110416988

IUPAC5-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]-1,3-dihydrobenzimidazol-2-one
SMILESCOc1ccc(CC(=O)N2CCN(c3ccc4[nH]c(=O)[nH]c4c3)CC2)cc1OC
InChIInChI=1S/C21H24N4O4/c1-28-18-6-3-14(11-19(18)29-2)12-20(26)25-9-7-24(8-10-25)15-4-5-16-17(13-15)23-21(27)22-16/h3-6,11,13H,7-10,12H2,1-2H3,(H2,22,23,27)
InChIKeyCNUHQSOVCIVAKW-UHFFFAOYSA-N
MW396.45 g/mol
LogP1.76
Rot. Bonds5

About 5-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]-1,3-dihydrobenzimidazol-2-one

5-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 110416988) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 5-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]-1,3-dihydrobenzimidazol-2-one
PubChem CID110416988
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name5-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]-1,3-dihydrobenzimidazol-2-one
SMILESCOc1ccc(CC(=O)N2CCN(c3ccc4[nH]c(=O)[nH]c4c3)CC2)cc1OC
InChIInChI=1S/C21H24N4O4/c1-28-18-6-3-14(11-19(18)29-2)12-20(26)25-9-7-24(8-10-25)15-4-5-16-17(13-15)23-21(27)22-16/h3-6,11,13H,7-10,12H2,1-2H3,(H2,22,23,27)
InChIKeyCNUHQSOVCIVAKW-UHFFFAOYSA-N
XLogP1.76
TPSA90.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 1108344
2-(3,4-dimethoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone chloride
CID 53346891
2-(3,4-dimethoxyphenyl)-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]ethanone
CID 90506465
1-[4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
CID 108544494
5-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-1,3-dihydrobenzimidazol-2-one
CID 110642429
2-chloro-1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]ethanone
CID 4740944
1-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]pentan-1-one
CID 110365843
6-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]-2-(4-methoxyphenyl)pyridazin-3-one
CID 53081684
5-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-1,3-dihydrobenzimidazol-2-one
CID 110642459
4-chloro-1-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]butan-1-one
CID 108570291
1-[4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepan-1-yl]butan-1-one
CID 110805950
2-(3-chloro-4-methoxyphenyl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 110767057

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]-1,3-dihydrobenzimidazol-2-one (CID 110416988) is 5-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]-1,3-dihydrobenzimidazol-2-one is COc1ccc(CC(=O)N2CCN(c3ccc4[nH]c(=O)[nH]c4c3)CC2)cc1OC.
What is the InChIKey of 5-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is CNUHQSOVCIVAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-28-18-6-3-14(11-19(18)29-2)12-20(26)25-9-7-24(8-10-25)15-4-5-16-17(13-15)23-21(27)22-16/h3-6,11,13H,7-10,12H2,1-2H3,(H2,22,23,27).
What are the key properties of 5-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]-1,3-dihydrobenzimidazol-2-one?
5-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 396.45 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 110416988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).