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

C21H23N3O4 — CID 12915841

IUPAC3-[1-[1-(3,4-dihydroxyphenyl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCC(C(=O)c1ccc(O)c(O)c1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C21H23N3O4/c1-13(20(27)14-6-7-18(25)19(26)12-14)23-10-8-15(9-11-23)24-17-5-3-2-4-16(17)22-21(24)28/h2-7,12-13,15,25-26H,8-11H2,1H3,(H,22,28)
InChIKeyWAZYUYNJYDOOEL-UHFFFAOYSA-N
MW381.43 g/mol
LogP2.65
Rot. Bonds4

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

3-[1-[1-(3,4-dihydroxyphenyl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 12915841) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is 3-[1-[1-(3,4-dihydroxyphenyl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[1-(3,4-dihydroxyphenyl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID12915841
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name3-[1-[1-(3,4-dihydroxyphenyl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCC(C(=O)c1ccc(O)c(O)c1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C21H23N3O4/c1-13(20(27)14-6-7-18(25)19(26)12-14)23-10-8-15(9-11-23)24-17-5-3-2-4-16(17)22-21(24)28/h2-7,12-13,15,25-26H,8-11H2,1H3,(H,22,28)
InChIKeyWAZYUYNJYDOOEL-UHFFFAOYSA-N
XLogP2.65
TPSA98.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[1-(2,3-dihydro-1-benzothiophen-5-yl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 21281792
N-cyclohexyl-N-methyl-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propanamide
CID 78819042
3-[1-[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 46631968
N-(4-bromophenyl)-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propanamide
CID 46631954
3-[1-(4-propan-2-ylbenzoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 55431766
3-[1-(4-fluorobenzoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 24735719
3-[1-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 40880204
N-[4-(difluoromethoxy)phenyl]-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propanamide
CID 46632003
3-[1-[2-(3,4-dihydroxyphenyl)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one;hydrobromide
CID 12811312
4-[1-(3,4-dihydroxyphenyl)-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-N,N-diethylbenzamide;hydrochloride
CID 22671414
3-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-one;hydrochloride
CID 70537515
6-chloro-3-[1-[1-(3,4-dihydro-2H-thiochromen-6-yl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 70425712

Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-(3,4-dihydroxyphenyl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[1-(3,4-dihydroxyphenyl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 12915841) is 3-[1-[1-(3,4-dihydroxyphenyl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[1-(3,4-dihydroxyphenyl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[1-(3,4-dihydroxyphenyl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one is CC(C(=O)c1ccc(O)c(O)c1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1.
What is the InChIKey of 3-[1-[1-(3,4-dihydroxyphenyl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is WAZYUYNJYDOOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-13(20(27)14-6-7-18(25)19(26)12-14)23-10-8-15(9-11-23)24-17-5-3-2-4-16(17)22-21(24)28/h2-7,12-13,15,25-26H,8-11H2,1H3,(H,22,28).
What are the key properties of 3-[1-[1-(3,4-dihydroxyphenyl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[1-(3,4-dihydroxyphenyl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 381.43 g/mol, XLogP of 2.65, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-(3,4-dihydroxyphenyl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 12915841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).