2-[2-[3-(1H-benzimidazol-2-yl)propanoylamino]ethoxy]acetic acid

C14H17N3O4 — CID 79469685

IUPAC2-[2-[3-(1H-benzimidazol-2-yl)propanoylamino]ethoxy]acetic acid
SMILESO=C(O)COCCNC(=O)CCc1nc2ccccc2[nH]1
InChIInChI=1S/C14H17N3O4/c18-13(15-7-8-21-9-14(19)20)6-5-12-16-10-3-1-2-4-11(10)17-12/h1-4H,5-9H2,(H,15,18)(H,16,17)(H,19,20)
InChIKeyIYRVAUKNADDORA-UHFFFAOYSA-N
MW291.31 g/mol
LogP0.71
Rot. Bonds8

About 2-[2-[3-(1H-benzimidazol-2-yl)propanoylamino]ethoxy]acetic acid

2-[2-[3-(1H-benzimidazol-2-yl)propanoylamino]ethoxy]acetic acid (PubChem CID 79469685) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 2-[2-[3-(1H-benzimidazol-2-yl)propanoylamino]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[3-(1H-benzimidazol-2-yl)propanoylamino]ethoxy]acetic acid
PubChem CID79469685
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name2-[2-[3-(1H-benzimidazol-2-yl)propanoylamino]ethoxy]acetic acid
SMILESO=C(O)COCCNC(=O)CCc1nc2ccccc2[nH]1
InChIInChI=1S/C14H17N3O4/c18-13(15-7-8-21-9-14(19)20)6-5-12-16-10-3-1-2-4-11(10)17-12/h1-4H,5-9H2,(H,15,18)(H,16,17)(H,19,20)
InChIKeyIYRVAUKNADDORA-UHFFFAOYSA-N
XLogP0.71
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1H-benzimidazol-2-yl)-N-(3-phenoxypropyl)propanamide
CID 42123055
3-(1H-benzimidazol-2-yl)-N-(3-phenylmethoxypropyl)propanamide
CID 18145899
3-(1H-benzimidazol-2-yl)-N-(3-phenylsulfanylpropyl)propanamide
CID 27163927
3-(1H-benzimidazol-2-yl)-N-(3-hydroxy-3-phenylpropyl)propanamide
CID 155949013
N-[2-(1H-benzimidazol-2-yl)ethyl]-2-ethoxyacetamide
CID 43229187
4-[2-(1H-benzimidazol-2-yl)ethylamino]-4-oxobutanoate
CID 6997429
3-(1H-benzimidazol-2-yl)-N-(3,3-difluoro-2-hydroxypropyl)propanamide
CID 103770477
3-(1H-benzimidazol-2-yl)-N-[(2R)-2-hydroxypropyl]propanamide
CID 83031876
3-acetamido-N-[2-(1H-benzimidazol-2-yl)ethyl]propanamide
CID 43229201
3-[3-(1H-benzimidazol-2-yl)propanoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66172764
3-(1H-benzimidazol-2-yl)-N-[(2R)-2-phenylpropyl]propanamide
CID 35955679
N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 86991053

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(1H-benzimidazol-2-yl)propanoylamino]ethoxy]acetic acid?
The IUPAC name of 2-[2-[3-(1H-benzimidazol-2-yl)propanoylamino]ethoxy]acetic acid (CID 79469685) is 2-[2-[3-(1H-benzimidazol-2-yl)propanoylamino]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[3-(1H-benzimidazol-2-yl)propanoylamino]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[3-(1H-benzimidazol-2-yl)propanoylamino]ethoxy]acetic acid is O=C(O)COCCNC(=O)CCc1nc2ccccc2[nH]1.
What is the InChIKey of 2-[2-[3-(1H-benzimidazol-2-yl)propanoylamino]ethoxy]acetic acid?
The InChIKey is IYRVAUKNADDORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c18-13(15-7-8-21-9-14(19)20)6-5-12-16-10-3-1-2-4-11(10)17-12/h1-4H,5-9H2,(H,15,18)(H,16,17)(H,19,20).
What are the key properties of 2-[2-[3-(1H-benzimidazol-2-yl)propanoylamino]ethoxy]acetic acid?
2-[2-[3-(1H-benzimidazol-2-yl)propanoylamino]ethoxy]acetic acid has a molecular weight of 291.31 g/mol, XLogP of 0.71, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(1H-benzimidazol-2-yl)propanoylamino]ethoxy]acetic acid is sourced from PubChem (CID 79469685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).