3-(benzimidazol-1-yl)-N-[(E)-(3-methoxyphenyl)methylideneamino]propanamide

C18H18N4O2 — CID 6889114

IUPAC3-(benzimidazol-1-yl)-N-[(E)-(3-methoxyphenyl)methylideneamino]propanamide
SMILESCOc1cccc(/C=N/NC(=O)CCn2cnc3ccccc32)c1
InChIInChI=1S/C18H18N4O2/c1-24-15-6-4-5-14(11-15)12-20-21-18(23)9-10-22-13-19-16-7-2-3-8-17(16)22/h2-8,11-13H,9-10H2,1H3,(H,21,23)/b20-12+
InChIKeyZHFUTDOYRGOKIW-UDWIEESQSA-N
MW322.37 g/mol
LogP2.59
Rot. Bonds6

About 3-(benzimidazol-1-yl)-N-[(E)-(3-methoxyphenyl)methylideneamino]propanamide

3-(benzimidazol-1-yl)-N-[(E)-(3-methoxyphenyl)methylideneamino]propanamide (PubChem CID 6889114) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 3-(benzimidazol-1-yl)-N-[(E)-(3-methoxyphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name3-(benzimidazol-1-yl)-N-[(E)-(3-methoxyphenyl)methylideneamino]propanamide
PubChem CID6889114
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name3-(benzimidazol-1-yl)-N-[(E)-(3-methoxyphenyl)methylideneamino]propanamide
SMILESCOc1cccc(/C=N/NC(=O)CCn2cnc3ccccc32)c1
InChIInChI=1S/C18H18N4O2/c1-24-15-6-4-5-14(11-15)12-20-21-18(23)9-10-22-13-19-16-7-2-3-8-17(16)22/h2-8,11-13H,9-10H2,1H3,(H,21,23)/b20-12+
InChIKeyZHFUTDOYRGOKIW-UDWIEESQSA-N
XLogP2.59
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(benzimidazol-1-yl)-N-[(E)-(3-methoxyphenyl)methylideneamino]propanamide?
The IUPAC name of 3-(benzimidazol-1-yl)-N-[(E)-(3-methoxyphenyl)methylideneamino]propanamide (CID 6889114) is 3-(benzimidazol-1-yl)-N-[(E)-(3-methoxyphenyl)methylideneamino]propanamide.
What is the SMILES notation for 3-(benzimidazol-1-yl)-N-[(E)-(3-methoxyphenyl)methylideneamino]propanamide?
The canonical SMILES for 3-(benzimidazol-1-yl)-N-[(E)-(3-methoxyphenyl)methylideneamino]propanamide is COc1cccc(/C=N/NC(=O)CCn2cnc3ccccc32)c1.
What is the InChIKey of 3-(benzimidazol-1-yl)-N-[(E)-(3-methoxyphenyl)methylideneamino]propanamide?
The InChIKey is ZHFUTDOYRGOKIW-UDWIEESQSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-24-15-6-4-5-14(11-15)12-20-21-18(23)9-10-22-13-19-16-7-2-3-8-17(16)22/h2-8,11-13H,9-10H2,1H3,(H,21,23)/b20-12+.
What are the key properties of 3-(benzimidazol-1-yl)-N-[(E)-(3-methoxyphenyl)methylideneamino]propanamide?
3-(benzimidazol-1-yl)-N-[(E)-(3-methoxyphenyl)methylideneamino]propanamide has a molecular weight of 322.37 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzimidazol-1-yl)-N-[(E)-(3-methoxyphenyl)methylideneamino]propanamide is sourced from PubChem (CID 6889114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).