6-chloro-3-[1-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]piperidin-1-ium-4-yl]-1H-benzimidazol-2-one

C22H25ClN5O2+ — CID 5255699

IUPAC6-chloro-3-[1-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]piperidin-1-ium-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1CCC[NH+]1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1
InChIInChI=1S/C22H24ClN5O2/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30)/p+1
InChIKeyFGXWKSZFVQUSTL-UHFFFAOYSA-O
MW426.93 g/mol
LogP1.94
Rot. Bonds5

About 6-chloro-3-[1-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]piperidin-1-ium-4-yl]-1H-benzimidazol-2-one

6-chloro-3-[1-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]piperidin-1-ium-4-yl]-1H-benzimidazol-2-one (PubChem CID 5255699) has the molecular formula C22H25ClN5O2+ and a molecular weight of 426.93 g/mol. Its IUPAC name is 6-chloro-3-[1-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]piperidin-1-ium-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name6-chloro-3-[1-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]piperidin-1-ium-4-yl]-1H-benzimidazol-2-one
PubChem CID5255699
Molecular FormulaC22H25ClN5O2+
Molecular Weight426.93 g/mol
Exact Mass426.17
IUPAC Name6-chloro-3-[1-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]piperidin-1-ium-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1CCC[NH+]1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1
InChIInChI=1S/C22H24ClN5O2/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30)/p+1
InChIKeyFGXWKSZFVQUSTL-UHFFFAOYSA-O
XLogP1.94
TPSA80.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.93
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-3-[1-oxido-1-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]piperidin-1-ium-4-yl]-1H-benzimidazol-2-one;hydrate
CID 163339086
1,3-bis[3-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]benzimidazol-2-one
CID 71314715
3-(3-piperidin-1-ium-1-ylpropyl)-1H-benzimidazol-2-one chloride
CID 44664394
6-chloro-3-piperidin-4-yl-1H-benzimidazol-2-one;hydrobromide
CID 70537571
3-(4-aminocyclohexyl)-6-chloro-1H-benzimidazol-2-one;hydrochloride
CID 118292535
6-chloro-3-[1-(2-phenylacetyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968181
CID 142511620
CID 142511620
6-chloro-3-(2-hydroxyethyl)-1H-benzimidazol-2-one
CID 21424819
3-(4-hydroxycyclohexyl)-1H-benzimidazol-2-one
CID 70115038
2,5-dichloro-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]benzamide
CID 21428849
3-[5-[4-(2,4-dichlorophenyl)piperazin-1-yl]pentyl]-1H-benzimidazol-2-one
CID 165128018
6-chloro-3-[1-[2-(methylamino)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one;hydrochloride
CID 172967762

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[1-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]piperidin-1-ium-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 6-chloro-3-[1-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]piperidin-1-ium-4-yl]-1H-benzimidazol-2-one (CID 5255699) is 6-chloro-3-[1-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]piperidin-1-ium-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 6-chloro-3-[1-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]piperidin-1-ium-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 6-chloro-3-[1-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]piperidin-1-ium-4-yl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1CCC[NH+]1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1.
What is the InChIKey of 6-chloro-3-[1-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]piperidin-1-ium-4-yl]-1H-benzimidazol-2-one?
The InChIKey is FGXWKSZFVQUSTL-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H24ClN5O2/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30)/p+1.
What are the key properties of 6-chloro-3-[1-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]piperidin-1-ium-4-yl]-1H-benzimidazol-2-one?
6-chloro-3-[1-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]piperidin-1-ium-4-yl]-1H-benzimidazol-2-one has a molecular weight of 426.93 g/mol, XLogP of 1.94, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[1-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]piperidin-1-ium-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 5255699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).