2-[2-[2-(6,7,8,9-tetrahydro-3H-benzo[e]benzimidazol-2-yl)ethylamino]ethyl]-1,3-oxazole-4-carboxylic acid

C19H22N4O3 — CID 175504758

IUPAC2-[2-[2-(6,7,8,9-tetrahydro-3H-benzo[e]benzimidazol-2-yl)ethylamino]ethyl]-1,3-oxazole-4-carboxylic acid
SMILESO=C(O)c1coc(CCNCCc2nc3c4c(ccc3[nH]2)CCCC4)n1
InChIInChI=1S/C19H22N4O3/c24-19(25)15-11-26-17(22-15)8-10-20-9-7-16-21-14-6-5-12-3-1-2-4-13(12)18(14)23-16/h5-6,11,20H,1-4,7-10H2,(H,21,23)(H,24,25)
InChIKeyKCXFAHHRRNMFIZ-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.50
Rot. Bonds7

About 2-[2-[2-(6,7,8,9-tetrahydro-3H-benzo[e]benzimidazol-2-yl)ethylamino]ethyl]-1,3-oxazole-4-carboxylic acid

2-[2-[2-(6,7,8,9-tetrahydro-3H-benzo[e]benzimidazol-2-yl)ethylamino]ethyl]-1,3-oxazole-4-carboxylic acid (PubChem CID 175504758) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is 2-[2-[2-(6,7,8,9-tetrahydro-3H-benzo[e]benzimidazol-2-yl)ethylamino]ethyl]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[2-(6,7,8,9-tetrahydro-3H-benzo[e]benzimidazol-2-yl)ethylamino]ethyl]-1,3-oxazole-4-carboxylic acid
PubChem CID175504758
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name2-[2-[2-(6,7,8,9-tetrahydro-3H-benzo[e]benzimidazol-2-yl)ethylamino]ethyl]-1,3-oxazole-4-carboxylic acid
SMILESO=C(O)c1coc(CCNCCc2nc3c4c(ccc3[nH]2)CCCC4)n1
InChIInChI=1S/C19H22N4O3/c24-19(25)15-11-26-17(22-15)8-10-20-9-7-16-21-14-6-5-12-3-1-2-4-13(12)18(14)23-16/h5-6,11,20H,1-4,7-10H2,(H,21,23)(H,24,25)
InChIKeyKCXFAHHRRNMFIZ-UHFFFAOYSA-N
XLogP2.50
TPSA104.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(6,7,8,9-tetrahydro-3H-benzo[e]benzimidazol-2-yl)ethylamino]ethyl]-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-[2-[2-(6,7,8,9-tetrahydro-3H-benzo[e]benzimidazol-2-yl)ethylamino]ethyl]-1,3-oxazole-4-carboxylic acid (CID 175504758) is 2-[2-[2-(6,7,8,9-tetrahydro-3H-benzo[e]benzimidazol-2-yl)ethylamino]ethyl]-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[2-(6,7,8,9-tetrahydro-3H-benzo[e]benzimidazol-2-yl)ethylamino]ethyl]-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[2-(6,7,8,9-tetrahydro-3H-benzo[e]benzimidazol-2-yl)ethylamino]ethyl]-1,3-oxazole-4-carboxylic acid is O=C(O)c1coc(CCNCCc2nc3c4c(ccc3[nH]2)CCCC4)n1.
What is the InChIKey of 2-[2-[2-(6,7,8,9-tetrahydro-3H-benzo[e]benzimidazol-2-yl)ethylamino]ethyl]-1,3-oxazole-4-carboxylic acid?
The InChIKey is KCXFAHHRRNMFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c24-19(25)15-11-26-17(22-15)8-10-20-9-7-16-21-14-6-5-12-3-1-2-4-13(12)18(14)23-16/h5-6,11,20H,1-4,7-10H2,(H,21,23)(H,24,25).
What are the key properties of 2-[2-[2-(6,7,8,9-tetrahydro-3H-benzo[e]benzimidazol-2-yl)ethylamino]ethyl]-1,3-oxazole-4-carboxylic acid?
2-[2-[2-(6,7,8,9-tetrahydro-3H-benzo[e]benzimidazol-2-yl)ethylamino]ethyl]-1,3-oxazole-4-carboxylic acid has a molecular weight of 354.41 g/mol, XLogP of 2.50, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(6,7,8,9-tetrahydro-3H-benzo[e]benzimidazol-2-yl)ethylamino]ethyl]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 175504758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).