N'-(4-methylphenyl)-N-(octylideneamino)-1H-benzimidazole-2-carboximidamide

C23H29N5 — CID 5231004

IUPACN'-(4-methylphenyl)-N-(octylideneamino)-1H-benzimidazole-2-carboximidamide
SMILESCCCCCCCC=NN/C(=N\c1ccc(C)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C23H29N5/c1-3-4-5-6-7-10-17-24-28-23(25-19-15-13-18(2)14-16-19)22-26-20-11-8-9-12-21(20)27-22/h8-9,11-17H,3-7,10H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyAWQAOMQPFNXSKC-UHFFFAOYSA-N
MW375.52 g/mol
LogP5.89
Rot. Bonds9

About N'-(4-methylphenyl)-N-(octylideneamino)-1H-benzimidazole-2-carboximidamide

N'-(4-methylphenyl)-N-(octylideneamino)-1H-benzimidazole-2-carboximidamide (PubChem CID 5231004) has the molecular formula C23H29N5 and a molecular weight of 375.52 g/mol. Its IUPAC name is N'-(4-methylphenyl)-N-(octylideneamino)-1H-benzimidazole-2-carboximidamide.

Molecular Properties

Compound NameN'-(4-methylphenyl)-N-(octylideneamino)-1H-benzimidazole-2-carboximidamide
PubChem CID5231004
Molecular FormulaC23H29N5
Molecular Weight375.52 g/mol
Exact Mass375.24
IUPAC NameN'-(4-methylphenyl)-N-(octylideneamino)-1H-benzimidazole-2-carboximidamide
SMILESCCCCCCCC=NN/C(=N\c1ccc(C)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C23H29N5/c1-3-4-5-6-7-10-17-24-28-23(25-19-15-13-18(2)14-16-19)22-26-20-11-8-9-12-21(20)27-22/h8-9,11-17H,3-7,10H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyAWQAOMQPFNXSKC-UHFFFAOYSA-N
XLogP5.89
TPSA65.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.52
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-hydroxyphenyl)methylideneamino]-N'-(4-methylphenyl)-1H-benzimidazole-2-carboximidamide
CID 5230869
N-(1,3-benzothiazol-2-ylmethylideneamino)-N'-(4-methylphenyl)-1H-benzimidazole-2-carboximidamide
CID 5230876
N-[(Z)-(2-methoxyphenyl)methylideneamino]-N'-(4-methylphenyl)-1H-benzimidazole-2-carboximidamide
CID 135659542
N-[(4-butoxyphenyl)methylideneamino]-N'-phenyl-1H-benzimidazole-2-carboximidamide
CID 5230333
N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]-N'-(4-methylphenyl)-1H-benzimidazole-2-carboximidamide
CID 5230861
N-[(E)-1,3-benzothiazol-2-ylmethylideneamino]-N'-phenyl-1H-benzimidazole-2-carboximidamide
CID 135602566
N-[(E)-(3-hydroxyphenyl)methylideneamino]-N'-phenyl-1H-benzimidazole-2-carboximidamide
CID 135602538
N-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-N'-phenyl-1H-benzimidazole-2-carboximidamide
CID 135659530
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-N'-phenyl-1H-benzimidazole-2-carboximidamide
CID 5230324
N-[(E)-(4-methylphenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 14088787
2-docosyl-1H-benzimidazole
CID 141189761
1H-benzimidazol-2-yl-(1-butylpyridin-1-ium-4-yl)methanone iodide
CID 11036941

Frequently Asked Questions

What is the IUPAC name of N'-(4-methylphenyl)-N-(octylideneamino)-1H-benzimidazole-2-carboximidamide?
The IUPAC name of N'-(4-methylphenyl)-N-(octylideneamino)-1H-benzimidazole-2-carboximidamide (CID 5231004) is N'-(4-methylphenyl)-N-(octylideneamino)-1H-benzimidazole-2-carboximidamide.
What is the SMILES notation for N'-(4-methylphenyl)-N-(octylideneamino)-1H-benzimidazole-2-carboximidamide?
The canonical SMILES for N'-(4-methylphenyl)-N-(octylideneamino)-1H-benzimidazole-2-carboximidamide is CCCCCCCC=NN/C(=N\c1ccc(C)cc1)c1nc2ccccc2[nH]1.
What is the InChIKey of N'-(4-methylphenyl)-N-(octylideneamino)-1H-benzimidazole-2-carboximidamide?
The InChIKey is AWQAOMQPFNXSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5/c1-3-4-5-6-7-10-17-24-28-23(25-19-15-13-18(2)14-16-19)22-26-20-11-8-9-12-21(20)27-22/h8-9,11-17H,3-7,10H2,1-2H3,(H,25,28)(H,26,27).
What are the key properties of N'-(4-methylphenyl)-N-(octylideneamino)-1H-benzimidazole-2-carboximidamide?
N'-(4-methylphenyl)-N-(octylideneamino)-1H-benzimidazole-2-carboximidamide has a molecular weight of 375.52 g/mol, XLogP of 5.89, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-methylphenyl)-N-(octylideneamino)-1H-benzimidazole-2-carboximidamide is sourced from PubChem (CID 5231004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).