2-[4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]ethyl]phenyl]-2-methylpropanoic acid;dihydrate

C28H41N3O5 — CID 140940128

IUPAC2-[4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]ethyl]phenyl]-2-methylpropanoic acid;dihydrate
SMILESCCOCCn1c(C2CCN(CCc3ccc(C(C)(C)C(=O)O)cc3)CC2)nc2ccccc21.O.O
InChIInChI=1S/C28H37N3O3.2H2O/c1-4-34-20-19-31-25-8-6-5-7-24(25)29-26(31)22-14-17-30(18-15-22)16-13-21-9-11-23(12-10-21)28(2,3)27(32)33;;/h5-12,22H,4,13-20H2,1-3H3,(H,32,33);2*1H2
InChIKeyFZXOIMLRUPTHJK-UHFFFAOYSA-N
MW499.65 g/mol
LogP3.21
Rot. Bonds10

About 2-[4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]ethyl]phenyl]-2-methylpropanoic acid;dihydrate

2-[4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]ethyl]phenyl]-2-methylpropanoic acid;dihydrate (PubChem CID 140940128) has the molecular formula C28H41N3O5 and a molecular weight of 499.65 g/mol. Its IUPAC name is 2-[4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]ethyl]phenyl]-2-methylpropanoic acid;dihydrate.

Molecular Properties

Compound Name2-[4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]ethyl]phenyl]-2-methylpropanoic acid;dihydrate
PubChem CID140940128
Molecular FormulaC28H41N3O5
Molecular Weight499.65 g/mol
Exact Mass499.30
IUPAC Name2-[4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]ethyl]phenyl]-2-methylpropanoic acid;dihydrate
SMILESCCOCCn1c(C2CCN(CCc3ccc(C(C)(C)C(=O)O)cc3)CC2)nc2ccccc21.O.O
InChIInChI=1S/C28H37N3O3.2H2O/c1-4-34-20-19-31-25-8-6-5-7-24(25)29-26(31)22-14-17-30(18-15-22)16-13-21-9-11-23(12-10-21)28(2,3)27(32)33;;/h5-12,22H,4,13-20H2,1-3H3,(H,32,33);2*1H2
InChIKeyFZXOIMLRUPTHJK-UHFFFAOYSA-N
XLogP3.21
TPSA130.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.65
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]ethyl]phenyl]-2-methylpropanoic acid;dihydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]ethyl]phenyl]propanoate
CID 141410027
3-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]propan-1-ol
CID 121452091
1-(2-ethoxyethyl)-2-[1-(4-methylphenyl)piperidin-4-yl]benzimidazole
CID 141391428
2-cyclopentyl-1-(2-phenylethyl)benzimidazole
CID 102490479
2-[2-[4-[1-(2-ethoxyethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethoxy]acetic acid
CID 131718829
2-cyclopropyl-1-(2-ethoxyethyl)benzimidazole-4-carboxylic acid
CID 115543140
3-(2-cyclopropylbenzimidazol-1-yl)propanoic acid
CID 28752852
2-cyclopropyl-1-(3-ethoxypropyl)benzimidazole-5-carboxylic acid
CID 43140489
1-cyclopropyl-4-[1-(2-ethoxyethyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 16965168
4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1-ethylpyrrolidin-2-one
CID 17002489
1-(2-ethoxyethyl)-N-[1-(2-ethoxyethyl)piperidin-4-yl]benzimidazol-2-amine
CID 15718965
4-[[3-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid
CID 75615869

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]ethyl]phenyl]-2-methylpropanoic acid;dihydrate?
The IUPAC name of 2-[4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]ethyl]phenyl]-2-methylpropanoic acid;dihydrate (CID 140940128) is 2-[4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]ethyl]phenyl]-2-methylpropanoic acid;dihydrate.
What is the SMILES notation for 2-[4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]ethyl]phenyl]-2-methylpropanoic acid;dihydrate?
The canonical SMILES for 2-[4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]ethyl]phenyl]-2-methylpropanoic acid;dihydrate is CCOCCn1c(C2CCN(CCc3ccc(C(C)(C)C(=O)O)cc3)CC2)nc2ccccc21.O.O.
What is the InChIKey of 2-[4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]ethyl]phenyl]-2-methylpropanoic acid;dihydrate?
The InChIKey is FZXOIMLRUPTHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O3.2H2O/c1-4-34-20-19-31-25-8-6-5-7-24(25)29-26(31)22-14-17-30(18-15-22)16-13-21-9-11-23(12-10-21)28(2,3)27(32)33;;/h5-12,22H,4,13-20H2,1-3H3,(H,32,33);2*1H2.
What are the key properties of 2-[4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]ethyl]phenyl]-2-methylpropanoic acid;dihydrate?
2-[4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]ethyl]phenyl]-2-methylpropanoic acid;dihydrate has a molecular weight of 499.65 g/mol, XLogP of 3.21, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]ethyl]phenyl]-2-methylpropanoic acid;dihydrate is sourced from PubChem (CID 140940128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).