N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(2-hydroxyphenyl)-3H-benzimidazole-5-carboxamide

C25H18N4O3 — CID 136781294

IUPACN-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(2-hydroxyphenyl)-3H-benzimidazole-5-carboxamide
SMILESO=C(N/N=C/c1c(O)ccc2ccccc12)c1ccc2nc(-c3ccccc3O)[nH]c2c1
InChIInChI=1S/C25H18N4O3/c30-22-8-4-3-7-18(22)24-27-20-11-9-16(13-21(20)28-24)25(32)29-26-14-19-17-6-2-1-5-15(17)10-12-23(19)31/h1-14,30-31H,(H,27,28)(H,29,32)/b26-14+
InChIKeySIQVWNQZUKIDEC-VULFUBBASA-N
MW422.44 g/mol
LogP4.56
Rot. Bonds4

About N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(2-hydroxyphenyl)-3H-benzimidazole-5-carboxamide

N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(2-hydroxyphenyl)-3H-benzimidazole-5-carboxamide (PubChem CID 136781294) has the molecular formula C25H18N4O3 and a molecular weight of 422.44 g/mol. Its IUPAC name is N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(2-hydroxyphenyl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(2-hydroxyphenyl)-3H-benzimidazole-5-carboxamide
PubChem CID136781294
Molecular FormulaC25H18N4O3
Molecular Weight422.44 g/mol
Exact Mass422.14
IUPAC NameN-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(2-hydroxyphenyl)-3H-benzimidazole-5-carboxamide
SMILESO=C(N/N=C/c1c(O)ccc2ccccc12)c1ccc2nc(-c3ccccc3O)[nH]c2c1
InChIInChI=1S/C25H18N4O3/c30-22-8-4-3-7-18(22)24-27-20-11-9-16(13-21(20)28-24)25(32)29-26-14-19-17-6-2-1-5-15(17)10-12-23(19)31/h1-14,30-31H,(H,27,28)(H,29,32)/b26-14+
InChIKeySIQVWNQZUKIDEC-VULFUBBASA-N
XLogP4.56
TPSA110.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 54.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-hydroxyphenyl)-N-[(E)-(2-methoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 136781271
2-(2-hydroxyphenyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 136781361
4-hydroxy-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide
CID 135400287
3-fluoro-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide
CID 135837487
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-(2-hydroxyphenyl)-3H-benzimidazole-5-carboxamide
CID 136781359
2-(2-hydroxyphenyl)-N-[(E)-[4-(2-methylpropoxy)phenyl]methylideneamino]-3H-benzimidazole-5-carboxamide
CID 136781320
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-phenylbenzamide
CID 135472549
2-(2-chlorophenyl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 136781372
3-acetamido-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide
CID 135684551
3-chloro-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-methylbenzamide
CID 137122870
4-acetamido-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide
CID 966653
4-(dimethylamino)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide
CID 135465938

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(2-hydroxyphenyl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(2-hydroxyphenyl)-3H-benzimidazole-5-carboxamide (CID 136781294) is N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(2-hydroxyphenyl)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(2-hydroxyphenyl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(2-hydroxyphenyl)-3H-benzimidazole-5-carboxamide is O=C(N/N=C/c1c(O)ccc2ccccc12)c1ccc2nc(-c3ccccc3O)[nH]c2c1.
What is the InChIKey of N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(2-hydroxyphenyl)-3H-benzimidazole-5-carboxamide?
The InChIKey is SIQVWNQZUKIDEC-VULFUBBASA-N. The full InChI is InChI=1S/C25H18N4O3/c30-22-8-4-3-7-18(22)24-27-20-11-9-16(13-21(20)28-24)25(32)29-26-14-19-17-6-2-1-5-15(17)10-12-23(19)31/h1-14,30-31H,(H,27,28)(H,29,32)/b26-14+.
What are the key properties of N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(2-hydroxyphenyl)-3H-benzimidazole-5-carboxamide?
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(2-hydroxyphenyl)-3H-benzimidazole-5-carboxamide has a molecular weight of 422.44 g/mol, XLogP of 4.56, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(2-hydroxyphenyl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 136781294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).