methyl 2-[4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]ethyl]phenyl]propanoate

C28H37N3O3 — CID 141410027

IUPACmethyl 2-[4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]ethyl]phenyl]propanoate
SMILESCCOCCn1c(C2CCN(CCc3ccc(C(C)C(=O)OC)cc3)CC2)nc2ccccc21
InChIInChI=1S/C28H37N3O3/c1-4-34-20-19-31-26-8-6-5-7-25(26)29-27(31)24-14-17-30(18-15-24)16-13-22-9-11-23(12-10-22)21(2)28(32)33-3/h5-12,21,24H,4,13-20H2,1-3H3
InChIKeyMXQNTUYYIBBPTI-UHFFFAOYSA-N
MW463.62 g/mol
LogP4.77
Rot. Bonds10

About methyl 2-[4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]ethyl]phenyl]propanoate

methyl 2-[4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]ethyl]phenyl]propanoate (PubChem CID 141410027) has the molecular formula C28H37N3O3 and a molecular weight of 463.62 g/mol. Its IUPAC name is methyl 2-[4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]ethyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]ethyl]phenyl]propanoate
PubChem CID141410027
Molecular FormulaC28H37N3O3
Molecular Weight463.62 g/mol
Exact Mass463.28
IUPAC Namemethyl 2-[4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]ethyl]phenyl]propanoate
SMILESCCOCCn1c(C2CCN(CCc3ccc(C(C)C(=O)OC)cc3)CC2)nc2ccccc21
InChIInChI=1S/C28H37N3O3/c1-4-34-20-19-31-26-8-6-5-7-25(26)29-27(31)24-14-17-30(18-15-24)16-13-22-9-11-23(12-10-22)21(2)28(32)33-3/h5-12,21,24H,4,13-20H2,1-3H3
InChIKeyMXQNTUYYIBBPTI-UHFFFAOYSA-N
XLogP4.77
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.62
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]ethyl]phenyl]propanoate 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

2-[4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]ethyl]phenyl]-2-methylpropanoic acid;dihydrate
CID 140940128
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
1-(2-ethoxyethyl)-N-[1-(2-ethoxyethyl)piperidin-4-yl]benzimidazol-2-amine
CID 15718965
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
2-[2-[4-[1-(2-ethoxyethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethoxy]acetic acid
CID 131718829
2-cyclopentyl-1-(2-phenylethyl)benzimidazole
CID 102490479
2-cyclopropyl-1-(2-ethoxyethyl)benzimidazole-4-carboxylic acid
CID 115543140
2-cyclopropyl-1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazole
CID 16996717
(4S)-4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 35179943
1-[3-(4-butan-2-ylphenoxy)propyl]-2-cyclohexylbenzimidazole
CID 16996626

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]ethyl]phenyl]propanoate?
The IUPAC name of methyl 2-[4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]ethyl]phenyl]propanoate (CID 141410027) is methyl 2-[4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]ethyl]phenyl]propanoate.
What is the SMILES notation for methyl 2-[4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]ethyl]phenyl]propanoate?
The canonical SMILES for methyl 2-[4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]ethyl]phenyl]propanoate is CCOCCn1c(C2CCN(CCc3ccc(C(C)C(=O)OC)cc3)CC2)nc2ccccc21.
What is the InChIKey of methyl 2-[4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]ethyl]phenyl]propanoate?
The InChIKey is MXQNTUYYIBBPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O3/c1-4-34-20-19-31-26-8-6-5-7-25(26)29-27(31)24-14-17-30(18-15-24)16-13-22-9-11-23(12-10-22)21(2)28(32)33-3/h5-12,21,24H,4,13-20H2,1-3H3.
What are the key properties of methyl 2-[4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]ethyl]phenyl]propanoate?
methyl 2-[4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]ethyl]phenyl]propanoate has a molecular weight of 463.62 g/mol, XLogP of 4.77, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]ethyl]phenyl]propanoate is sourced from PubChem (CID 141410027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).