N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-(5,6-dimethyl-1H-benzimidazol-2-yl)benzamide

C25H24N4O3 — CID 118986830

IUPACN-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-(5,6-dimethyl-1H-benzimidazol-2-yl)benzamide
SMILESCOc1ccc(/C=N/NC(=O)c2ccc(-c3nc4cc(C)c(C)cc4[nH]3)cc2)cc1OC
InChIInChI=1S/C25H24N4O3/c1-15-11-20-21(12-16(15)2)28-24(27-20)18-6-8-19(9-7-18)25(30)29-26-14-17-5-10-22(31-3)23(13-17)32-4/h5-14H,1-4H3,(H,27,28)(H,29,30)/b26-14+
InChIKeyBKKQKXLAEWGFAG-VULFUBBASA-N
MW428.49 g/mol
LogP4.63
Rot. Bonds6

About N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-(5,6-dimethyl-1H-benzimidazol-2-yl)benzamide

N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-(5,6-dimethyl-1H-benzimidazol-2-yl)benzamide (PubChem CID 118986830) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-(5,6-dimethyl-1H-benzimidazol-2-yl)benzamide.

Molecular Properties

Compound NameN-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-(5,6-dimethyl-1H-benzimidazol-2-yl)benzamide
PubChem CID118986830
Molecular FormulaC25H24N4O3
Molecular Weight428.49 g/mol
Exact Mass428.18
IUPAC NameN-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-(5,6-dimethyl-1H-benzimidazol-2-yl)benzamide
SMILESCOc1ccc(/C=N/NC(=O)c2ccc(-c3nc4cc(C)c(C)cc4[nH]3)cc2)cc1OC
InChIInChI=1S/C25H24N4O3/c1-15-11-20-21(12-16(15)2)28-24(27-20)18-6-8-19(9-7-18)25(30)29-26-14-17-5-10-22(31-3)23(13-17)32-4/h5-14H,1-4H3,(H,27,28)(H,29,30)/b26-14+
InChIKeyBKKQKXLAEWGFAG-VULFUBBASA-N
XLogP4.63
TPSA88.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.63
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)-(3,4-dimethoxyphenyl)methylideneamino]-4-(5,6-dimethyl-1H-benzimidazol-2-yl)benzamide?
The IUPAC name of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-(5,6-dimethyl-1H-benzimidazol-2-yl)benzamide (CID 118986830) is N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-(5,6-dimethyl-1H-benzimidazol-2-yl)benzamide.
What is the SMILES notation for N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-(5,6-dimethyl-1H-benzimidazol-2-yl)benzamide?
The canonical SMILES for N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-(5,6-dimethyl-1H-benzimidazol-2-yl)benzamide is COc1ccc(/C=N/NC(=O)c2ccc(-c3nc4cc(C)c(C)cc4[nH]3)cc2)cc1OC.
What is the InChIKey of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-(5,6-dimethyl-1H-benzimidazol-2-yl)benzamide?
The InChIKey is BKKQKXLAEWGFAG-VULFUBBASA-N. The full InChI is InChI=1S/C25H24N4O3/c1-15-11-20-21(12-16(15)2)28-24(27-20)18-6-8-19(9-7-18)25(30)29-26-14-17-5-10-22(31-3)23(13-17)32-4/h5-14H,1-4H3,(H,27,28)(H,29,30)/b26-14+.
What are the key properties of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-(5,6-dimethyl-1H-benzimidazol-2-yl)benzamide?
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-(5,6-dimethyl-1H-benzimidazol-2-yl)benzamide has a molecular weight of 428.49 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-(5,6-dimethyl-1H-benzimidazol-2-yl)benzamide is sourced from PubChem (CID 118986830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).