N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide

C21H20N4O3 — CID 6862151

IUPACN-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
SMILESCOc1ccc(OC)c(/C=N/NC(=O)c2[nH]nc3c2CCc2ccccc2-3)c1
InChIInChI=1S/C21H20N4O3/c1-27-15-8-10-18(28-2)14(11-15)12-22-25-21(26)20-17-9-7-13-5-3-4-6-16(13)19(17)23-24-20/h3-6,8,10-12H,7,9H2,1-2H3,(H,23,24)(H,25,26)/b22-12+
InChIKeyXFNFDTJYMBUVFN-WSDLNYQXSA-N
MW376.42 g/mol
LogP2.96
Rot. Bonds5

About N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide

N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide (PubChem CID 6862151) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
PubChem CID6862151
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC NameN-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
SMILESCOc1ccc(OC)c(/C=N/NC(=O)c2[nH]nc3c2CCc2ccccc2-3)c1
InChIInChI=1S/C21H20N4O3/c1-27-15-8-10-18(28-2)14(11-15)12-22-25-21(26)20-17-9-7-13-5-3-4-6-16(13)19(17)23-24-20/h3-6,8,10-12H,7,9H2,1-2H3,(H,23,24)(H,25,26)/b22-12+
InChIKeyXFNFDTJYMBUVFN-WSDLNYQXSA-N
XLogP2.96
TPSA88.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 52.96
H-Bond Donors ≤ 52
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 N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide?
The IUPAC name of N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide (CID 6862151) is N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide.
What is the SMILES notation for N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide?
The canonical SMILES for N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide is COc1ccc(OC)c(/C=N/NC(=O)c2[nH]nc3c2CCc2ccccc2-3)c1.
What is the InChIKey of N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide?
The InChIKey is XFNFDTJYMBUVFN-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-27-15-8-10-18(28-2)14(11-15)12-22-25-21(26)20-17-9-7-13-5-3-4-6-16(13)19(17)23-24-20/h3-6,8,10-12H,7,9H2,1-2H3,(H,23,24)(H,25,26)/b22-12+.
What are the key properties of N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide?
N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide has a molecular weight of 376.42 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide is sourced from PubChem (CID 6862151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).