3H-benzo[e]benzimidazol-2-ylmethyl 4-aminobenzoate

C19H15N3O2 — CID 1160352

IUPAC3H-benzo[e]benzimidazol-2-ylmethyl 4-aminobenzoate
SMILESNc1ccc(C(=O)OCc2nc3c(ccc4ccccc43)[nH]2)cc1
InChIInChI=1S/C19H15N3O2/c20-14-8-5-13(6-9-14)19(23)24-11-17-21-16-10-7-12-3-1-2-4-15(12)18(16)22-17/h1-10H,11,20H2,(H,21,22)
InChIKeyNSAYEUKNGVRKSB-UHFFFAOYSA-N
MW317.35 g/mol
LogP3.66
Rot. Bonds3

About 3H-benzo[e]benzimidazol-2-ylmethyl 4-aminobenzoate

3H-benzo[e]benzimidazol-2-ylmethyl 4-aminobenzoate (PubChem CID 1160352) has the molecular formula C19H15N3O2 and a molecular weight of 317.35 g/mol. Its IUPAC name is 3H-benzo[e]benzimidazol-2-ylmethyl 4-aminobenzoate.

Molecular Properties

Compound Name3H-benzo[e]benzimidazol-2-ylmethyl 4-aminobenzoate
PubChem CID1160352
Molecular FormulaC19H15N3O2
Molecular Weight317.35 g/mol
Exact Mass317.12
IUPAC Name3H-benzo[e]benzimidazol-2-ylmethyl 4-aminobenzoate
SMILESNc1ccc(C(=O)OCc2nc3c(ccc4ccccc43)[nH]2)cc1
InChIInChI=1S/C19H15N3O2/c20-14-8-5-13(6-9-14)19(23)24-11-17-21-16-10-7-12-3-1-2-4-15(12)18(16)22-17/h1-10H,11,20H2,(H,21,22)
InChIKeyNSAYEUKNGVRKSB-UHFFFAOYSA-N
XLogP3.66
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3H-benzo[e]benzimidazol-2-ylmethyl 4-aminobenzoate?
The IUPAC name of 3H-benzo[e]benzimidazol-2-ylmethyl 4-aminobenzoate (CID 1160352) is 3H-benzo[e]benzimidazol-2-ylmethyl 4-aminobenzoate.
What is the SMILES notation for 3H-benzo[e]benzimidazol-2-ylmethyl 4-aminobenzoate?
The canonical SMILES for 3H-benzo[e]benzimidazol-2-ylmethyl 4-aminobenzoate is Nc1ccc(C(=O)OCc2nc3c(ccc4ccccc43)[nH]2)cc1.
What is the InChIKey of 3H-benzo[e]benzimidazol-2-ylmethyl 4-aminobenzoate?
The InChIKey is NSAYEUKNGVRKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O2/c20-14-8-5-13(6-9-14)19(23)24-11-17-21-16-10-7-12-3-1-2-4-15(12)18(16)22-17/h1-10H,11,20H2,(H,21,22).
What are the key properties of 3H-benzo[e]benzimidazol-2-ylmethyl 4-aminobenzoate?
3H-benzo[e]benzimidazol-2-ylmethyl 4-aminobenzoate has a molecular weight of 317.35 g/mol, XLogP of 3.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-benzo[e]benzimidazol-2-ylmethyl 4-aminobenzoate is sourced from PubChem (CID 1160352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).