N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide

C18H16N4O2 — CID 135550904

IUPACN-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
SMILESC=CCc1cccc(/C=N/NC(=O)c2ccc3nc[nH]c3c2)c1O
InChIInChI=1S/C18H16N4O2/c1-2-4-12-5-3-6-14(17(12)23)10-21-22-18(24)13-7-8-15-16(9-13)20-11-19-15/h2-3,5-11,23H,1,4H2,(H,19,20)(H,22,24)/b21-10+
InChIKeyDGINVZUFCNYOKJ-UFFVCSGVSA-N
MW320.35 g/mol
LogP2.76
Rot. Bonds5

About N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide

N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide (PubChem CID 135550904) has the molecular formula C18H16N4O2 and a molecular weight of 320.35 g/mol. Its IUPAC name is N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
PubChem CID135550904
Molecular FormulaC18H16N4O2
Molecular Weight320.35 g/mol
Exact Mass320.13
IUPAC NameN-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
SMILESC=CCc1cccc(/C=N/NC(=O)c2ccc3nc[nH]c3c2)c1O
InChIInChI=1S/C18H16N4O2/c1-2-4-12-5-3-6-14(17(12)23)10-21-22-18(24)13-7-8-15-16(9-13)20-11-19-15/h2-3,5-11,23H,1,4H2,(H,19,20)(H,22,24)/b21-10+
InChIKeyDGINVZUFCNYOKJ-UFFVCSGVSA-N
XLogP2.76
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide (CID 135550904) is N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide is C=CCc1cccc(/C=N/NC(=O)c2ccc3nc[nH]c3c2)c1O.
What is the InChIKey of N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide?
The InChIKey is DGINVZUFCNYOKJ-UFFVCSGVSA-N. The full InChI is InChI=1S/C18H16N4O2/c1-2-4-12-5-3-6-14(17(12)23)10-21-22-18(24)13-7-8-15-16(9-13)20-11-19-15/h2-3,5-11,23H,1,4H2,(H,19,20)(H,22,24)/b21-10+.
What are the key properties of N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide?
N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide has a molecular weight of 320.35 g/mol, XLogP of 2.76, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 135550904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).