2-amino-3-(3,4-diethylphenyl)-2-[1-(1-methylpiperidin-4-yl)benzimidazol-2-yl]propanoic acid

C26H34N4O2 — CID 69374994

IUPAC2-amino-3-(3,4-diethylphenyl)-2-[1-(1-methylpiperidin-4-yl)benzimidazol-2-yl]propanoic acid
SMILESCCc1ccc(CC(N)(C(=O)O)c2nc3ccccc3n2C2CCN(C)CC2)cc1CC
InChIInChI=1S/C26H34N4O2/c1-4-19-11-10-18(16-20(19)5-2)17-26(27,25(31)32)24-28-22-8-6-7-9-23(22)30(24)21-12-14-29(3)15-13-21/h6-11,16,21H,4-5,12-15,17,27H2,1-3H3,(H,31,32)
InChIKeySARIXXHZCMPDFU-UHFFFAOYSA-N
MW434.58 g/mol
LogP3.91
Rot. Bonds7

About 2-amino-3-(3,4-diethylphenyl)-2-[1-(1-methylpiperidin-4-yl)benzimidazol-2-yl]propanoic acid

2-amino-3-(3,4-diethylphenyl)-2-[1-(1-methylpiperidin-4-yl)benzimidazol-2-yl]propanoic acid (PubChem CID 69374994) has the molecular formula C26H34N4O2 and a molecular weight of 434.58 g/mol. Its IUPAC name is 2-amino-3-(3,4-diethylphenyl)-2-[1-(1-methylpiperidin-4-yl)benzimidazol-2-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-(3,4-diethylphenyl)-2-[1-(1-methylpiperidin-4-yl)benzimidazol-2-yl]propanoic acid
PubChem CID69374994
Molecular FormulaC26H34N4O2
Molecular Weight434.58 g/mol
Exact Mass434.27
IUPAC Name2-amino-3-(3,4-diethylphenyl)-2-[1-(1-methylpiperidin-4-yl)benzimidazol-2-yl]propanoic acid
SMILESCCc1ccc(CC(N)(C(=O)O)c2nc3ccccc3n2C2CCN(C)CC2)cc1CC
InChIInChI=1S/C26H34N4O2/c1-4-19-11-10-18(16-20(19)5-2)17-26(27,25(31)32)24-28-22-8-6-7-9-23(22)30(24)21-12-14-29(3)15-13-21/h6-11,16,21H,4-5,12-15,17,27H2,1-3H3,(H,31,32)
InChIKeySARIXXHZCMPDFU-UHFFFAOYSA-N
XLogP3.91
TPSA84.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3,4-diethylphenyl)-2-[1-(1-methylpiperidin-4-yl)benzimidazol-2-yl]propanoic acid?
The IUPAC name of 2-amino-3-(3,4-diethylphenyl)-2-[1-(1-methylpiperidin-4-yl)benzimidazol-2-yl]propanoic acid (CID 69374994) is 2-amino-3-(3,4-diethylphenyl)-2-[1-(1-methylpiperidin-4-yl)benzimidazol-2-yl]propanoic acid.
What is the SMILES notation for 2-amino-3-(3,4-diethylphenyl)-2-[1-(1-methylpiperidin-4-yl)benzimidazol-2-yl]propanoic acid?
The canonical SMILES for 2-amino-3-(3,4-diethylphenyl)-2-[1-(1-methylpiperidin-4-yl)benzimidazol-2-yl]propanoic acid is CCc1ccc(CC(N)(C(=O)O)c2nc3ccccc3n2C2CCN(C)CC2)cc1CC.
What is the InChIKey of 2-amino-3-(3,4-diethylphenyl)-2-[1-(1-methylpiperidin-4-yl)benzimidazol-2-yl]propanoic acid?
The InChIKey is SARIXXHZCMPDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O2/c1-4-19-11-10-18(16-20(19)5-2)17-26(27,25(31)32)24-28-22-8-6-7-9-23(22)30(24)21-12-14-29(3)15-13-21/h6-11,16,21H,4-5,12-15,17,27H2,1-3H3,(H,31,32).
What are the key properties of 2-amino-3-(3,4-diethylphenyl)-2-[1-(1-methylpiperidin-4-yl)benzimidazol-2-yl]propanoic acid?
2-amino-3-(3,4-diethylphenyl)-2-[1-(1-methylpiperidin-4-yl)benzimidazol-2-yl]propanoic acid has a molecular weight of 434.58 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3,4-diethylphenyl)-2-[1-(1-methylpiperidin-4-yl)benzimidazol-2-yl]propanoic acid is sourced from PubChem (CID 69374994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).