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

C18H27N3O3 — CID 172968490

IUPAC3-[1-(4,4-dimethoxybutyl)piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCOC(CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)OC
InChIInChI=1S/C18H27N3O3/c1-23-17(24-2)8-5-11-20-12-9-14(10-13-20)21-16-7-4-3-6-15(16)19-18(21)22/h3-4,6-7,14,17H,5,8-13H2,1-2H3,(H,19,22)
InChIKeyHIAHTLBOLUJRRI-UHFFFAOYSA-N
MW333.43 g/mol
LogP2.37
Rot. Bonds7

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

3-[1-(4,4-dimethoxybutyl)piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 172968490) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is 3-[1-(4,4-dimethoxybutyl)piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-(4,4-dimethoxybutyl)piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID172968490
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name3-[1-(4,4-dimethoxybutyl)piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCOC(CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)OC
InChIInChI=1S/C18H27N3O3/c1-23-17(24-2)8-5-11-20-12-9-14(10-13-20)21-16-7-4-3-6-15(16)19-18(21)22/h3-4,6-7,14,17H,5,8-13H2,1-2H3,(H,19,22)
InChIKeyHIAHTLBOLUJRRI-UHFFFAOYSA-N
XLogP2.37
TPSA59.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968593
3-[1-[3-[(2-methylpropan-2-yl)oxy]propyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968543
3-[1-[4-(4-fluorophenyl)-4-phenylbutyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 58160538
3-[1-[3-(N-methylanilino)propyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968530
3-[1-[3-[ethyl(methyl)amino]propyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968531
2-[4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butyl]isoindole-1,3-dione
CID 18187410
3-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968462
3-[1-(2-phenylethyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 21262755
3-[1-(3-piperidin-4-ylpropyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968501
3-[1-[3-(N-phenylanilino)propyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 12763869
3-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-one;hydrochloride
CID 70537515
3-[1-[3-(4-fluoroanilino)propyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968540

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4,4-dimethoxybutyl)piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-(4,4-dimethoxybutyl)piperidin-4-yl]-1H-benzimidazol-2-one (CID 172968490) is 3-[1-(4,4-dimethoxybutyl)piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-(4,4-dimethoxybutyl)piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-(4,4-dimethoxybutyl)piperidin-4-yl]-1H-benzimidazol-2-one is COC(CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)OC.
What is the InChIKey of 3-[1-(4,4-dimethoxybutyl)piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is HIAHTLBOLUJRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-23-17(24-2)8-5-11-20-12-9-14(10-13-20)21-16-7-4-3-6-15(16)19-18(21)22/h3-4,6-7,14,17H,5,8-13H2,1-2H3,(H,19,22).
What are the key properties of 3-[1-(4,4-dimethoxybutyl)piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-(4,4-dimethoxybutyl)piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 333.43 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4,4-dimethoxybutyl)piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 172968490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).