3-[2-(diethylaminomethyl)benzimidazol-1-yl]propanoic acid

C15H21N3O2 — CID 82310964

IUPAC3-[2-(diethylaminomethyl)benzimidazol-1-yl]propanoic acid
SMILESCCN(CC)Cc1nc2ccccc2n1CCC(=O)O
InChIInChI=1S/C15H21N3O2/c1-3-17(4-2)11-14-16-12-7-5-6-8-13(12)18(14)10-9-15(19)20/h5-8H,3-4,9-11H2,1-2H3,(H,19,20)
InChIKeyKYSXBLRMDBAXPF-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.35
Rot. Bonds7

About 3-[2-(diethylaminomethyl)benzimidazol-1-yl]propanoic acid

3-[2-(diethylaminomethyl)benzimidazol-1-yl]propanoic acid (PubChem CID 82310964) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-[2-(diethylaminomethyl)benzimidazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(diethylaminomethyl)benzimidazol-1-yl]propanoic acid
PubChem CID82310964
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name3-[2-(diethylaminomethyl)benzimidazol-1-yl]propanoic acid
SMILESCCN(CC)Cc1nc2ccccc2n1CCC(=O)O
InChIInChI=1S/C15H21N3O2/c1-3-17(4-2)11-14-16-12-7-5-6-8-13(12)18(14)10-9-15(19)20/h5-8H,3-4,9-11H2,1-2H3,(H,19,20)
InChIKeyKYSXBLRMDBAXPF-UHFFFAOYSA-N
XLogP2.35
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-ethylbenzimidazol-1-yl)propanoic acid chloride
CID 53347020
3-[2-(2-phenylethyl)benzimidazol-1-yl]propanoic acid
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ethyl 5-[2-[[bis[[1-(5-ethoxy-5-oxopentyl)benzimidazol-2-yl]methyl]amino]methyl]benzimidazol-1-yl]pentanoate
CID 71311005
4-(2-propylbenzimidazol-1-yl)butanoic acid
CID 46784588
2-[2-[(dipropylamino)methyl]benzimidazol-1-yl]ethanol
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2-[bis[(1-methylbenzimidazol-2-yl)methyl]amino]acetic acid
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3-(3-methyl-2-oxoquinoxalin-1-yl)propanoic acid
CID 62374383
3-[2-(2-methylbutan-2-yl)benzimidazol-1-yl]propanoic acid
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3-[2-[(dipropylamino)methyl]benzimidazol-1-yl]propan-1-ol
CID 82311798
4-[2-(benzimidazol-1-ylmethyl)benzimidazol-1-yl]butanoic acid
CID 142757356
3-[2-(1-hydroxy-2-methylpropan-2-yl)benzimidazol-1-yl]propanoic acid
CID 55111666
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CID 62920129

Frequently Asked Questions

What is the IUPAC name of 3-[2-(diethylaminomethyl)benzimidazol-1-yl]propanoic acid?
The IUPAC name of 3-[2-(diethylaminomethyl)benzimidazol-1-yl]propanoic acid (CID 82310964) is 3-[2-(diethylaminomethyl)benzimidazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[2-(diethylaminomethyl)benzimidazol-1-yl]propanoic acid?
The canonical SMILES for 3-[2-(diethylaminomethyl)benzimidazol-1-yl]propanoic acid is CCN(CC)Cc1nc2ccccc2n1CCC(=O)O.
What is the InChIKey of 3-[2-(diethylaminomethyl)benzimidazol-1-yl]propanoic acid?
The InChIKey is KYSXBLRMDBAXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-3-17(4-2)11-14-16-12-7-5-6-8-13(12)18(14)10-9-15(19)20/h5-8H,3-4,9-11H2,1-2H3,(H,19,20).
What are the key properties of 3-[2-(diethylaminomethyl)benzimidazol-1-yl]propanoic acid?
3-[2-(diethylaminomethyl)benzimidazol-1-yl]propanoic acid has a molecular weight of 275.35 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(diethylaminomethyl)benzimidazol-1-yl]propanoic acid is sourced from PubChem (CID 82310964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).