1-[2-[2-[4-(dimethylamino)phenyl]-3H-benzimidazol-5-yl]-3H-benzimidazol-5-yl]piperidin-4-amine

C27H29N7 — CID 58165821

IUPAC1-[2-[2-[4-(dimethylamino)phenyl]-3H-benzimidazol-5-yl]-3H-benzimidazol-5-yl]piperidin-4-amine
SMILESCN(C)c1ccc(-c2nc3ccc(-c4nc5ccc(N6CCC(N)CC6)cc5[nH]4)cc3[nH]2)cc1
InChIInChI=1S/C27H29N7/c1-33(2)20-6-3-17(4-7-20)26-29-22-9-5-18(15-24(22)31-26)27-30-23-10-8-21(16-25(23)32-27)34-13-11-19(28)12-14-34/h3-10,15-16,19H,11-14,28H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyOETSHWCZAOIJPB-UHFFFAOYSA-N
MW451.58 g/mol
LogP4.77
Rot. Bonds4

About 1-[2-[2-[4-(dimethylamino)phenyl]-3H-benzimidazol-5-yl]-3H-benzimidazol-5-yl]piperidin-4-amine

1-[2-[2-[4-(dimethylamino)phenyl]-3H-benzimidazol-5-yl]-3H-benzimidazol-5-yl]piperidin-4-amine (PubChem CID 58165821) has the molecular formula C27H29N7 and a molecular weight of 451.58 g/mol. Its IUPAC name is 1-[2-[2-[4-(dimethylamino)phenyl]-3H-benzimidazol-5-yl]-3H-benzimidazol-5-yl]piperidin-4-amine.

Molecular Properties

Compound Name1-[2-[2-[4-(dimethylamino)phenyl]-3H-benzimidazol-5-yl]-3H-benzimidazol-5-yl]piperidin-4-amine
PubChem CID58165821
Molecular FormulaC27H29N7
Molecular Weight451.58 g/mol
Exact Mass451.25
IUPAC Name1-[2-[2-[4-(dimethylamino)phenyl]-3H-benzimidazol-5-yl]-3H-benzimidazol-5-yl]piperidin-4-amine
SMILESCN(C)c1ccc(-c2nc3ccc(-c4nc5ccc(N6CCC(N)CC6)cc5[nH]4)cc3[nH]2)cc1
InChIInChI=1S/C27H29N7/c1-33(2)20-6-3-17(4-7-20)26-29-22-9-5-18(15-24(22)31-26)27-30-23-10-8-21(16-25(23)32-27)34-13-11-19(28)12-14-34/h3-10,15-16,19H,11-14,28H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyOETSHWCZAOIJPB-UHFFFAOYSA-N
XLogP4.77
TPSA89.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.58
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Related Compounds

4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]aniline
CID 163663064
4-[6-[6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenol
CID 136504253
4-[6-(6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-benzimidazol-2-yl]phenol;trihydrochloride
CID 159203040
9-methyl-3,6-bis[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]carbazole
CID 102218320
N,N-dimethyl-2-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]ethanamine
CID 155806119
2-(4-morpholin-4-ylphenyl)-3H-benzimidazol-5-amine
CID 17325486
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
2-(3,4-dimethoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole;trihydrochloride
CID 131704506
6-(4-methylpiperazin-1-yl)-2-[2-(4-prop-2-ynoxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole
CID 58160590
4-(1H-benzimidazol-2-yl)-N,N-dimethylaniline;ethane
CID 90927480
4-[4-[5-[2-(4-morpholin-4-ylphenyl)-3H-benzimidazol-5-yl]-1,3,4-oxadiazol-2-yl]phenyl]morpholine
CID 67114161

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[4-(dimethylamino)phenyl]-3H-benzimidazol-5-yl]-3H-benzimidazol-5-yl]piperidin-4-amine?
The IUPAC name of 1-[2-[2-[4-(dimethylamino)phenyl]-3H-benzimidazol-5-yl]-3H-benzimidazol-5-yl]piperidin-4-amine (CID 58165821) is 1-[2-[2-[4-(dimethylamino)phenyl]-3H-benzimidazol-5-yl]-3H-benzimidazol-5-yl]piperidin-4-amine.
What is the SMILES notation for 1-[2-[2-[4-(dimethylamino)phenyl]-3H-benzimidazol-5-yl]-3H-benzimidazol-5-yl]piperidin-4-amine?
The canonical SMILES for 1-[2-[2-[4-(dimethylamino)phenyl]-3H-benzimidazol-5-yl]-3H-benzimidazol-5-yl]piperidin-4-amine is CN(C)c1ccc(-c2nc3ccc(-c4nc5ccc(N6CCC(N)CC6)cc5[nH]4)cc3[nH]2)cc1.
What is the InChIKey of 1-[2-[2-[4-(dimethylamino)phenyl]-3H-benzimidazol-5-yl]-3H-benzimidazol-5-yl]piperidin-4-amine?
The InChIKey is OETSHWCZAOIJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7/c1-33(2)20-6-3-17(4-7-20)26-29-22-9-5-18(15-24(22)31-26)27-30-23-10-8-21(16-25(23)32-27)34-13-11-19(28)12-14-34/h3-10,15-16,19H,11-14,28H2,1-2H3,(H,29,31)(H,30,32).
What are the key properties of 1-[2-[2-[4-(dimethylamino)phenyl]-3H-benzimidazol-5-yl]-3H-benzimidazol-5-yl]piperidin-4-amine?
1-[2-[2-[4-(dimethylamino)phenyl]-3H-benzimidazol-5-yl]-3H-benzimidazol-5-yl]piperidin-4-amine has a molecular weight of 451.58 g/mol, XLogP of 4.77, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[4-(dimethylamino)phenyl]-3H-benzimidazol-5-yl]-3H-benzimidazol-5-yl]piperidin-4-amine is sourced from PubChem (CID 58165821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).