4-[2-[2-(4-but-3-enyl-2-pyridinyl)-3H-benzimidazol-5-yl]-3H-benzimidazol-5-yl]-N-methylpiperazin-1-amine

C28H30N8 — CID 123467586

IUPAC4-[2-[2-(4-but-3-enyl-2-pyridinyl)-3H-benzimidazol-5-yl]-3H-benzimidazol-5-yl]-N-methylpiperazin-1-amine
SMILESC=CCCc1ccnc(-c2nc3ccc(-c4nc5ccc(N6CCN(NC)CC6)cc5[nH]4)cc3[nH]2)c1
InChIInChI=1S/C28H30N8/c1-3-4-5-19-10-11-30-26(16-19)28-32-22-8-6-20(17-24(22)34-28)27-31-23-9-7-21(18-25(23)33-27)35-12-14-36(29-2)15-13-35/h3,6-11,16-18,29H,1,4-5,12-15H2,2H3,(H,31,33)(H,32,34)
InChIKeyUHZJWLBNGGOUEM-UHFFFAOYSA-N
MW478.60 g/mol
LogP4.54
Rot. Bonds7

About 4-[2-[2-(4-but-3-enyl-2-pyridinyl)-3H-benzimidazol-5-yl]-3H-benzimidazol-5-yl]-N-methylpiperazin-1-amine

4-[2-[2-(4-but-3-enyl-2-pyridinyl)-3H-benzimidazol-5-yl]-3H-benzimidazol-5-yl]-N-methylpiperazin-1-amine (PubChem CID 123467586) has the molecular formula C28H30N8 and a molecular weight of 478.60 g/mol. Its IUPAC name is 4-[2-[2-(4-but-3-enyl-2-pyridinyl)-3H-benzimidazol-5-yl]-3H-benzimidazol-5-yl]-N-methylpiperazin-1-amine.

Molecular Properties

Compound Name4-[2-[2-(4-but-3-enyl-2-pyridinyl)-3H-benzimidazol-5-yl]-3H-benzimidazol-5-yl]-N-methylpiperazin-1-amine
PubChem CID123467586
Molecular FormulaC28H30N8
Molecular Weight478.60 g/mol
Exact Mass478.26
IUPAC Name4-[2-[2-(4-but-3-enyl-2-pyridinyl)-3H-benzimidazol-5-yl]-3H-benzimidazol-5-yl]-N-methylpiperazin-1-amine
SMILESC=CCCc1ccnc(-c2nc3ccc(-c4nc5ccc(N6CCN(NC)CC6)cc5[nH]4)cc3[nH]2)c1
InChIInChI=1S/C28H30N8/c1-3-4-5-19-10-11-30-26(16-19)28-32-22-8-6-20(17-24(22)34-28)27-31-23-9-7-21(18-25(23)33-27)35-12-14-36(29-2)15-13-35/h3,6-11,16-18,29H,1,4-5,12-15H2,2H3,(H,31,33)(H,32,34)
InChIKeyUHZJWLBNGGOUEM-UHFFFAOYSA-N
XLogP4.54
TPSA88.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.60
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(4-methylidenepiperazin-4-ium-1-yl)-2-(2-pyridin-2-yl-3H-benzimidazol-5-yl)-1H-benzimidazole
CID 123687680
6-(4-methylpiperazin-1-yl)-2-[2-[(Z)-prop-1-enyl]-3H-benzimidazol-5-yl]-1H-benzimidazole;prop-2-en-1-ol
CID 5288584
4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]aniline
CID 163663064
9-methyl-3,6-bis[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]carbazole
CID 102218320
N-(2-chloroethyl)-N-(3-chloropropyl)-4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]propyl]aniline
CID 10438610
azane;2-(4-ethoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole;trihydrochloride
CID 69083444
2-(4-ethoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole;tetrahydrate;trihydrochloride
CID 146675206
6-(4-methylpiperazin-1-yl)-2-[2-(4-prop-2-ynoxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole
CID 58160590
2-(4-ethoxy-3-(131I)iodophenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole
CID 10627102
2-(3,4-dimethoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole;trihydrochloride
CID 131704506
N,N-dimethyl-2-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]ethanamine
CID 155806119
2-(3-butoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole
CID 166963203

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(4-but-3-enyl-2-pyridinyl)-3H-benzimidazol-5-yl]-3H-benzimidazol-5-yl]-N-methylpiperazin-1-amine?
The IUPAC name of 4-[2-[2-(4-but-3-enyl-2-pyridinyl)-3H-benzimidazol-5-yl]-3H-benzimidazol-5-yl]-N-methylpiperazin-1-amine (CID 123467586) is 4-[2-[2-(4-but-3-enyl-2-pyridinyl)-3H-benzimidazol-5-yl]-3H-benzimidazol-5-yl]-N-methylpiperazin-1-amine.
What is the SMILES notation for 4-[2-[2-(4-but-3-enyl-2-pyridinyl)-3H-benzimidazol-5-yl]-3H-benzimidazol-5-yl]-N-methylpiperazin-1-amine?
The canonical SMILES for 4-[2-[2-(4-but-3-enyl-2-pyridinyl)-3H-benzimidazol-5-yl]-3H-benzimidazol-5-yl]-N-methylpiperazin-1-amine is C=CCCc1ccnc(-c2nc3ccc(-c4nc5ccc(N6CCN(NC)CC6)cc5[nH]4)cc3[nH]2)c1.
What is the InChIKey of 4-[2-[2-(4-but-3-enyl-2-pyridinyl)-3H-benzimidazol-5-yl]-3H-benzimidazol-5-yl]-N-methylpiperazin-1-amine?
The InChIKey is UHZJWLBNGGOUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8/c1-3-4-5-19-10-11-30-26(16-19)28-32-22-8-6-20(17-24(22)34-28)27-31-23-9-7-21(18-25(23)33-27)35-12-14-36(29-2)15-13-35/h3,6-11,16-18,29H,1,4-5,12-15H2,2H3,(H,31,33)(H,32,34).
What are the key properties of 4-[2-[2-(4-but-3-enyl-2-pyridinyl)-3H-benzimidazol-5-yl]-3H-benzimidazol-5-yl]-N-methylpiperazin-1-amine?
4-[2-[2-(4-but-3-enyl-2-pyridinyl)-3H-benzimidazol-5-yl]-3H-benzimidazol-5-yl]-N-methylpiperazin-1-amine has a molecular weight of 478.60 g/mol, XLogP of 4.54, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(4-but-3-enyl-2-pyridinyl)-3H-benzimidazol-5-yl]-3H-benzimidazol-5-yl]-N-methylpiperazin-1-amine is sourced from PubChem (CID 123467586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).