3-[1-[2-(2-aminoethoxy)acetyl]piperidin-4-yl]-1H-benzimidazol-2-one;hydrochloride

C16H23ClN4O3 — CID 172968233

IUPAC3-[1-[2-(2-aminoethoxy)acetyl]piperidin-4-yl]-1H-benzimidazol-2-one;hydrochloride
SMILESCl.NCCOCC(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C16H22N4O3.ClH/c17-7-10-23-11-15(21)19-8-5-12(6-9-19)20-14-4-2-1-3-13(14)18-16(20)22;/h1-4,12H,5-11,17H2,(H,18,22);1H
InChIKeyPEHGZNOLFCCQLJ-UHFFFAOYSA-N
MW354.84 g/mol
LogP0.89
Rot. Bonds5

About 3-[1-[2-(2-aminoethoxy)acetyl]piperidin-4-yl]-1H-benzimidazol-2-one;hydrochloride

3-[1-[2-(2-aminoethoxy)acetyl]piperidin-4-yl]-1H-benzimidazol-2-one;hydrochloride (PubChem CID 172968233) has the molecular formula C16H23ClN4O3 and a molecular weight of 354.84 g/mol. Its IUPAC name is 3-[1-[2-(2-aminoethoxy)acetyl]piperidin-4-yl]-1H-benzimidazol-2-one;hydrochloride.

Molecular Properties

Compound Name3-[1-[2-(2-aminoethoxy)acetyl]piperidin-4-yl]-1H-benzimidazol-2-one;hydrochloride
PubChem CID172968233
Molecular FormulaC16H23ClN4O3
Molecular Weight354.84 g/mol
Exact Mass354.15
IUPAC Name3-[1-[2-(2-aminoethoxy)acetyl]piperidin-4-yl]-1H-benzimidazol-2-one;hydrochloride
SMILESCl.NCCOCC(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C16H22N4O3.ClH/c17-7-10-23-11-15(21)19-8-5-12(6-9-19)20-14-4-2-1-3-13(14)18-16(20)22;/h1-4,12H,5-11,17H2,(H,18,22);1H
InChIKeyPEHGZNOLFCCQLJ-UHFFFAOYSA-N
XLogP0.89
TPSA93.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.84
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 3-oxo-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propanoate
CID 134069333
3-[1-[1-(aminomethyl)cyclopentanecarbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968040
3-[1-[2-(4-aminopiperidin-1-yl)acetyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968221
2-[2-oxo-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethoxy]benzonitrile
CID 51245670
3-[2-oxo-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethoxy]benzonitrile
CID 166183691
2,2-difluoroethyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 172967860
benzyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 59578112
3-[1-[2-(2-oxo-1-pyridinyl)acetyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51246913
3-[1-[4-(aminomethyl)oxane-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 120924733
3-[1-(6-phenylhexanoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 57456411
3-[1-[2-(aminomethyl)-2-ethylbutanoyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 172967992
3-[1-(2-propoxyacetyl)piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-one
CID 136560318

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(2-aminoethoxy)acetyl]piperidin-4-yl]-1H-benzimidazol-2-one;hydrochloride?
The IUPAC name of 3-[1-[2-(2-aminoethoxy)acetyl]piperidin-4-yl]-1H-benzimidazol-2-one;hydrochloride (CID 172968233) is 3-[1-[2-(2-aminoethoxy)acetyl]piperidin-4-yl]-1H-benzimidazol-2-one;hydrochloride.
What is the SMILES notation for 3-[1-[2-(2-aminoethoxy)acetyl]piperidin-4-yl]-1H-benzimidazol-2-one;hydrochloride?
The canonical SMILES for 3-[1-[2-(2-aminoethoxy)acetyl]piperidin-4-yl]-1H-benzimidazol-2-one;hydrochloride is Cl.NCCOCC(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1.
What is the InChIKey of 3-[1-[2-(2-aminoethoxy)acetyl]piperidin-4-yl]-1H-benzimidazol-2-one;hydrochloride?
The InChIKey is PEHGZNOLFCCQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3.ClH/c17-7-10-23-11-15(21)19-8-5-12(6-9-19)20-14-4-2-1-3-13(14)18-16(20)22;/h1-4,12H,5-11,17H2,(H,18,22);1H.
What are the key properties of 3-[1-[2-(2-aminoethoxy)acetyl]piperidin-4-yl]-1H-benzimidazol-2-one;hydrochloride?
3-[1-[2-(2-aminoethoxy)acetyl]piperidin-4-yl]-1H-benzimidazol-2-one;hydrochloride has a molecular weight of 354.84 g/mol, XLogP of 0.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(2-aminoethoxy)acetyl]piperidin-4-yl]-1H-benzimidazol-2-one;hydrochloride is sourced from PubChem (CID 172968233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).