4-(7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)-2-[4-(4-methylimidazol-1-yl)-1H-benzimidazole-2-carboximidoyl]aniline

C26H24N6 — CID 137037023

IUPAC4-(7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)-2-[4-(4-methylimidazol-1-yl)-1H-benzimidazole-2-carboximidoyl]aniline
SMILES[H]/N=C(\c1nc2c(-n3cnc(C)c3)cccc2[nH]1)c1cc(C2=CC3C(C)C3C=C2)ccc1N
InChIInChI=1S/C26H24N6/c1-14-12-32(13-29-14)23-5-3-4-22-25(23)31-26(30-22)24(28)20-11-17(7-9-21(20)27)16-6-8-18-15(2)19(18)10-16/h3-13,15,18-19,28H,27H2,1-2H3,(H,30,31)/b28-24-
InChIKeyPVEOOCSOCJNNQW-COOPMVRXSA-N
MW420.52 g/mol
LogP4.89
Rot. Bonds4

About 4-(7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)-2-[4-(4-methylimidazol-1-yl)-1H-benzimidazole-2-carboximidoyl]aniline

4-(7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)-2-[4-(4-methylimidazol-1-yl)-1H-benzimidazole-2-carboximidoyl]aniline (PubChem CID 137037023) has the molecular formula C26H24N6 and a molecular weight of 420.52 g/mol. Its IUPAC name is 4-(7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)-2-[4-(4-methylimidazol-1-yl)-1H-benzimidazole-2-carboximidoyl]aniline.

Molecular Properties

Compound Name4-(7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)-2-[4-(4-methylimidazol-1-yl)-1H-benzimidazole-2-carboximidoyl]aniline
PubChem CID137037023
Molecular FormulaC26H24N6
Molecular Weight420.52 g/mol
Exact Mass420.21
IUPAC Name4-(7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)-2-[4-(4-methylimidazol-1-yl)-1H-benzimidazole-2-carboximidoyl]aniline
SMILES[H]/N=C(\c1nc2c(-n3cnc(C)c3)cccc2[nH]1)c1cc(C2=CC3C(C)C3C=C2)ccc1N
InChIInChI=1S/C26H24N6/c1-14-12-32(13-29-14)23-5-3-4-22-25(23)31-26(30-22)24(28)20-11-17(7-9-21(20)27)16-6-8-18-15(2)19(18)10-16/h3-13,15,18-19,28H,27H2,1-2H3,(H,30,31)/b28-24-
InChIKeyPVEOOCSOCJNNQW-COOPMVRXSA-N
XLogP4.89
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-amino-3-(1H-benzimidazole-2-carboximidoyl)phenyl]phenol
CID 142077054
2-(1H-benzimidazole-2-carboximidoyl)-4-(4,5-dimethyl-3-pyridinyl)aniline
CID 142077078
N-[5-[4-amino-3-(4-pyridin-4-yl-1H-benzimidazole-2-carboximidoyl)phenyl]-3-pyridinyl]cyclopropanecarboxamide
CID 137143194
N-[3-[4-amino-3-(4-pyridin-2-yl-1H-benzimidazole-2-carboximidoyl)phenyl]-5-ethylphenyl]butanamide
CID 137037803
3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-5-pyrimidin-5-yl-1H-pyrazolo[3,4-c]pyridine
CID 137057439
5-bromo-3-[4-(methoxymethyl)-1H-benzimidazole-2-carboximidoyl]pyridin-2-amine
CID 143359539
5-(5-methoxy-3-pyridinyl)-3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine
CID 136943014
5-(2,5-dimethylphenyl)-3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine
CID 145033258
N-[3-[6-amino-5-(4-piperidin-1-yl-1H-benzimidazole-2-carboximidoyl)-3-pyridinyl]-5-ethylphenyl]propanamide
CID 137057959
N-[[5-[3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine
CID 136509534
2-methyl-N-[5-[3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]propanamide
CID 137057421
N-[5-[3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide
CID 137057428

Frequently Asked Questions

What is the IUPAC name of 4-(7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)-2-[4-(4-methylimidazol-1-yl)-1H-benzimidazole-2-carboximidoyl]aniline?
The IUPAC name of 4-(7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)-2-[4-(4-methylimidazol-1-yl)-1H-benzimidazole-2-carboximidoyl]aniline (CID 137037023) is 4-(7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)-2-[4-(4-methylimidazol-1-yl)-1H-benzimidazole-2-carboximidoyl]aniline.
What is the SMILES notation for 4-(7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)-2-[4-(4-methylimidazol-1-yl)-1H-benzimidazole-2-carboximidoyl]aniline?
The canonical SMILES for 4-(7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)-2-[4-(4-methylimidazol-1-yl)-1H-benzimidazole-2-carboximidoyl]aniline is [H]/N=C(\c1nc2c(-n3cnc(C)c3)cccc2[nH]1)c1cc(C2=CC3C(C)C3C=C2)ccc1N.
What is the InChIKey of 4-(7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)-2-[4-(4-methylimidazol-1-yl)-1H-benzimidazole-2-carboximidoyl]aniline?
The InChIKey is PVEOOCSOCJNNQW-COOPMVRXSA-N. The full InChI is InChI=1S/C26H24N6/c1-14-12-32(13-29-14)23-5-3-4-22-25(23)31-26(30-22)24(28)20-11-17(7-9-21(20)27)16-6-8-18-15(2)19(18)10-16/h3-13,15,18-19,28H,27H2,1-2H3,(H,30,31)/b28-24-.
What are the key properties of 4-(7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)-2-[4-(4-methylimidazol-1-yl)-1H-benzimidazole-2-carboximidoyl]aniline?
4-(7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)-2-[4-(4-methylimidazol-1-yl)-1H-benzimidazole-2-carboximidoyl]aniline has a molecular weight of 420.52 g/mol, XLogP of 4.89, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)-2-[4-(4-methylimidazol-1-yl)-1H-benzimidazole-2-carboximidoyl]aniline is sourced from PubChem (CID 137037023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).