2-[5-[(3-ethoxy-3-oxopropyl)-methylamino]benzimidazol-1-yl]acetic acid

C15H19N3O4 — CID 83972316

IUPAC2-[5-[(3-ethoxy-3-oxopropyl)-methylamino]benzimidazol-1-yl]acetic acid
SMILESCCOC(=O)CCN(C)c1ccc2c(c1)ncn2CC(=O)O
InChIInChI=1S/C15H19N3O4/c1-3-22-15(21)6-7-17(2)11-4-5-13-12(8-11)16-10-18(13)9-14(19)20/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,19,20)
InChIKeyXESDZKGNUDGMKB-UHFFFAOYSA-N
MW305.33 g/mol
LogP1.51
Rot. Bonds7

About 2-[5-[(3-ethoxy-3-oxopropyl)-methylamino]benzimidazol-1-yl]acetic acid

2-[5-[(3-ethoxy-3-oxopropyl)-methylamino]benzimidazol-1-yl]acetic acid (PubChem CID 83972316) has the molecular formula C15H19N3O4 and a molecular weight of 305.33 g/mol. Its IUPAC name is 2-[5-[(3-ethoxy-3-oxopropyl)-methylamino]benzimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[(3-ethoxy-3-oxopropyl)-methylamino]benzimidazol-1-yl]acetic acid
PubChem CID83972316
Molecular FormulaC15H19N3O4
Molecular Weight305.33 g/mol
Exact Mass305.14
IUPAC Name2-[5-[(3-ethoxy-3-oxopropyl)-methylamino]benzimidazol-1-yl]acetic acid
SMILESCCOC(=O)CCN(C)c1ccc2c(c1)ncn2CC(=O)O
InChIInChI=1S/C15H19N3O4/c1-3-22-15(21)6-7-17(2)11-4-5-13-12(8-11)16-10-18(13)9-14(19)20/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,19,20)
InChIKeyXESDZKGNUDGMKB-UHFFFAOYSA-N
XLogP1.51
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3-ethoxy-3-oxopropyl)-methylamino]benzimidazol-1-yl]acetic acid?
The IUPAC name of 2-[5-[(3-ethoxy-3-oxopropyl)-methylamino]benzimidazol-1-yl]acetic acid (CID 83972316) is 2-[5-[(3-ethoxy-3-oxopropyl)-methylamino]benzimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[(3-ethoxy-3-oxopropyl)-methylamino]benzimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[(3-ethoxy-3-oxopropyl)-methylamino]benzimidazol-1-yl]acetic acid is CCOC(=O)CCN(C)c1ccc2c(c1)ncn2CC(=O)O.
What is the InChIKey of 2-[5-[(3-ethoxy-3-oxopropyl)-methylamino]benzimidazol-1-yl]acetic acid?
The InChIKey is XESDZKGNUDGMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4/c1-3-22-15(21)6-7-17(2)11-4-5-13-12(8-11)16-10-18(13)9-14(19)20/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,19,20).
What are the key properties of 2-[5-[(3-ethoxy-3-oxopropyl)-methylamino]benzimidazol-1-yl]acetic acid?
2-[5-[(3-ethoxy-3-oxopropyl)-methylamino]benzimidazol-1-yl]acetic acid has a molecular weight of 305.33 g/mol, XLogP of 1.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3-ethoxy-3-oxopropyl)-methylamino]benzimidazol-1-yl]acetic acid is sourced from PubChem (CID 83972316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).