3-[1-[2-(3,4-dihydroxyphenyl)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one;hydrobromide

C20H24BrN3O3 — CID 12811312

IUPAC3-[1-[2-(3,4-dihydroxyphenyl)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one;hydrobromide
SMILESBr.O=c1[nH]c2ccccc2n1C1CCN(CCc2ccc(O)c(O)c2)CC1
InChIInChI=1S/C20H23N3O3.BrH/c24-18-6-5-14(13-19(18)25)7-10-22-11-8-15(9-12-22)23-17-4-2-1-3-16(17)21-20(23)26;/h1-6,13,15,24-25H,7-12H2,(H,21,26);1H
InChIKeyWMRYXURKLVVPNW-UHFFFAOYSA-N
MW434.33 g/mol
LogP3.20
Rot. Bonds4

About 3-[1-[2-(3,4-dihydroxyphenyl)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one;hydrobromide

3-[1-[2-(3,4-dihydroxyphenyl)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one;hydrobromide (PubChem CID 12811312) has the molecular formula C20H24BrN3O3 and a molecular weight of 434.33 g/mol. Its IUPAC name is 3-[1-[2-(3,4-dihydroxyphenyl)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one;hydrobromide.

Molecular Properties

Compound Name3-[1-[2-(3,4-dihydroxyphenyl)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one;hydrobromide
PubChem CID12811312
Molecular FormulaC20H24BrN3O3
Molecular Weight434.33 g/mol
Exact Mass433.10
IUPAC Name3-[1-[2-(3,4-dihydroxyphenyl)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one;hydrobromide
SMILESBr.O=c1[nH]c2ccccc2n1C1CCN(CCc2ccc(O)c(O)c2)CC1
InChIInChI=1S/C20H23N3O3.BrH/c24-18-6-5-14(13-19(18)25)7-10-22-11-8-15(9-12-22)23-17-4-2-1-3-16(17)21-20(23)26;/h1-6,13,15,24-25H,7-12H2,(H,21,26);1H
InChIKeyWMRYXURKLVVPNW-UHFFFAOYSA-N
XLogP3.20
TPSA81.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.33
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-[1-(2-phenylethyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 21262755
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3-[1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 141215819
3-[1-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one;dihydrochloride
CID 21076275
3-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 67302558
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CID 51078345
2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide
CID 57054370
3-[1-(2-phenylsulfanylethyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968600
4-[1-(3,4-dihydroxyphenyl)-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-N,N-diethylbenzamide;hydrochloride
CID 22671414
2-[4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butyl]isoindole-1,3-dione
CID 18187410
3-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-one;hydrochloride
CID 70537515
3-[1-[1-(3,4-dihydroxyphenyl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one
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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(3,4-dihydroxyphenyl)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one;hydrobromide?
The IUPAC name of 3-[1-[2-(3,4-dihydroxyphenyl)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one;hydrobromide (CID 12811312) is 3-[1-[2-(3,4-dihydroxyphenyl)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one;hydrobromide.
What is the SMILES notation for 3-[1-[2-(3,4-dihydroxyphenyl)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one;hydrobromide?
The canonical SMILES for 3-[1-[2-(3,4-dihydroxyphenyl)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one;hydrobromide is Br.O=c1[nH]c2ccccc2n1C1CCN(CCc2ccc(O)c(O)c2)CC1.
What is the InChIKey of 3-[1-[2-(3,4-dihydroxyphenyl)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one;hydrobromide?
The InChIKey is WMRYXURKLVVPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3.BrH/c24-18-6-5-14(13-19(18)25)7-10-22-11-8-15(9-12-22)23-17-4-2-1-3-16(17)21-20(23)26;/h1-6,13,15,24-25H,7-12H2,(H,21,26);1H.
What are the key properties of 3-[1-[2-(3,4-dihydroxyphenyl)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one;hydrobromide?
3-[1-[2-(3,4-dihydroxyphenyl)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one;hydrobromide has a molecular weight of 434.33 g/mol, XLogP of 3.20, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(3,4-dihydroxyphenyl)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one;hydrobromide is sourced from PubChem (CID 12811312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).