2-[2-[4-[1-(2-ethoxyethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethoxy]acetic acid

C21H29N3O5 — CID 131718829

IUPAC2-[2-[4-[1-(2-ethoxyethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethoxy]acetic acid
SMILESCCOCCn1c(C(=O)C2CCN(CCOCC(=O)O)CC2)nc2ccccc21
InChIInChI=1S/C21H29N3O5/c1-2-28-14-12-24-18-6-4-3-5-17(18)22-21(24)20(27)16-7-9-23(10-8-16)11-13-29-15-19(25)26/h3-6,16H,2,7-15H2,1H3,(H,25,26)
InChIKeyHEXAHSGFRYCADR-UHFFFAOYSA-N
MW403.48 g/mol
LogP2.07
Rot. Bonds11

About 2-[2-[4-[1-(2-ethoxyethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethoxy]acetic acid

2-[2-[4-[1-(2-ethoxyethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethoxy]acetic acid (PubChem CID 131718829) has the molecular formula C21H29N3O5 and a molecular weight of 403.48 g/mol. Its IUPAC name is 2-[2-[4-[1-(2-ethoxyethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[4-[1-(2-ethoxyethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethoxy]acetic acid
PubChem CID131718829
Molecular FormulaC21H29N3O5
Molecular Weight403.48 g/mol
Exact Mass403.21
IUPAC Name2-[2-[4-[1-(2-ethoxyethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethoxy]acetic acid
SMILESCCOCCn1c(C(=O)C2CCN(CCOCC(=O)O)CC2)nc2ccccc21
InChIInChI=1S/C21H29N3O5/c1-2-28-14-12-24-18-6-4-3-5-17(18)22-21(24)20(27)16-7-9-23(10-8-16)11-13-29-15-19(25)26/h3-6,16H,2,7-15H2,1H3,(H,25,26)
InChIKeyHEXAHSGFRYCADR-UHFFFAOYSA-N
XLogP2.07
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[4-[1-(2-ethoxyethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]-3-phenyl-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one
CID 18333239
5-[4-[1-(4-cyanobutyl)benzimidazole-2-carbonyl]piperidin-1-yl]pentanenitrile
CID 18946515
1-(2-ethoxyethyl)-N-[1-(2-ethoxyethyl)piperidin-4-yl]benzimidazol-2-amine
CID 15718965
3-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]propan-1-ol
CID 121452091
[6-[3-[2-[4-[1-(2-ethoxyethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]-3-phenylpyrrolidine-1-carbonyl]-2-ethyl-3,4-dimethoxyphenyl] acetate
CID 18333524
1-[3-(3,4-dichlorophenyl)-3-[2-[4-[1-(2-ethoxyethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone
CID 10233911
2-[4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]ethyl]phenyl]-2-methylpropanoic acid;dihydrate
CID 140940128
(E)-but-2-enedioic acid;1-(2-ethoxyethyl)-2-[4-(trideuterio(113C)methyl)-1,4-diazepan-1-yl]benzimidazole
CID 163321870
tert-butyl 4-[1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carbonyl]piperidine-1-carboxylate
CID 70104650
2-[2-[4-(6-methoxy-1,3-benzothiazole-2-carbonyl)piperidin-1-yl]ethoxy]acetic acid
CID 18930338
methyl 2-[4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]ethyl]phenyl]propanoate
CID 141410027
bis((Z)-but-2-enedioic acid);1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)benzimidazole
CID 46878555

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[1-(2-ethoxyethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethoxy]acetic acid?
The IUPAC name of 2-[2-[4-[1-(2-ethoxyethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethoxy]acetic acid (CID 131718829) is 2-[2-[4-[1-(2-ethoxyethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[4-[1-(2-ethoxyethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[4-[1-(2-ethoxyethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethoxy]acetic acid is CCOCCn1c(C(=O)C2CCN(CCOCC(=O)O)CC2)nc2ccccc21.
What is the InChIKey of 2-[2-[4-[1-(2-ethoxyethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethoxy]acetic acid?
The InChIKey is HEXAHSGFRYCADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O5/c1-2-28-14-12-24-18-6-4-3-5-17(18)22-21(24)20(27)16-7-9-23(10-8-16)11-13-29-15-19(25)26/h3-6,16H,2,7-15H2,1H3,(H,25,26).
What are the key properties of 2-[2-[4-[1-(2-ethoxyethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethoxy]acetic acid?
2-[2-[4-[1-(2-ethoxyethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethoxy]acetic acid has a molecular weight of 403.48 g/mol, XLogP of 2.07, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[1-(2-ethoxyethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethoxy]acetic acid is sourced from PubChem (CID 131718829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).