6-(4-methylpiperazin-1-yl)-2-[2-[(Z)-prop-1-enyl]-3H-benzimidazol-5-yl]-1H-benzimidazole;prop-2-en-1-ol

C25H30N6O — CID 5288584

IUPAC6-(4-methylpiperazin-1-yl)-2-[2-[(Z)-prop-1-enyl]-3H-benzimidazol-5-yl]-1H-benzimidazole;prop-2-en-1-ol
SMILESC/C=C\c1nc2ccc(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)cc2[nH]1.C=CCO
InChIInChI=1S/C22H24N6.C3H6O/c1-3-4-21-23-17-7-5-15(13-19(17)24-21)22-25-18-8-6-16(14-20(18)26-22)28-11-9-27(2)10-12-28;1-2-3-4/h3-8,13-14H,9-12H2,1-2H3,(H,23,24)(H,25,26);2,4H,1,3H2/b4-3-;
InChIKeySMHNTIHHAPPQIP-LNKPDPKZSA-N
MW430.56 g/mol
LogP4.06
Rot. Bonds4

About 6-(4-methylpiperazin-1-yl)-2-[2-[(Z)-prop-1-enyl]-3H-benzimidazol-5-yl]-1H-benzimidazole;prop-2-en-1-ol

6-(4-methylpiperazin-1-yl)-2-[2-[(Z)-prop-1-enyl]-3H-benzimidazol-5-yl]-1H-benzimidazole;prop-2-en-1-ol (PubChem CID 5288584) has the molecular formula C25H30N6O and a molecular weight of 430.56 g/mol. Its IUPAC name is 6-(4-methylpiperazin-1-yl)-2-[2-[(Z)-prop-1-enyl]-3H-benzimidazol-5-yl]-1H-benzimidazole;prop-2-en-1-ol.

Molecular Properties

Compound Name6-(4-methylpiperazin-1-yl)-2-[2-[(Z)-prop-1-enyl]-3H-benzimidazol-5-yl]-1H-benzimidazole;prop-2-en-1-ol
PubChem CID5288584
Molecular FormulaC25H30N6O
Molecular Weight430.56 g/mol
Exact Mass430.25
IUPAC Name6-(4-methylpiperazin-1-yl)-2-[2-[(Z)-prop-1-enyl]-3H-benzimidazol-5-yl]-1H-benzimidazole;prop-2-en-1-ol
SMILESC/C=C\c1nc2ccc(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)cc2[nH]1.C=CCO
InChIInChI=1S/C22H24N6.C3H6O/c1-3-4-21-23-17-7-5-15(13-19(17)24-21)22-25-18-8-6-16(14-20(18)26-22)28-11-9-27(2)10-12-28;1-2-3-4/h3-8,13-14H,9-12H2,1-2H3,(H,23,24)(H,25,26);2,4H,1,3H2/b4-3-;
InChIKeySMHNTIHHAPPQIP-LNKPDPKZSA-N
XLogP4.06
TPSA84.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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
9-methyl-3,6-bis[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]carbazole
CID 102218320
2-(3,4-dimethoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole;trihydrochloride
CID 131704506
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
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-[2-[6-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-9-[4-(4-methylpiperazin-1-yl)butyl]carbazol-3-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]ethanol
CID 118710798
2-(3-butoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole
CID 166963203
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
4-[6-[5-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-1H-benzimidazol-2-yl]phenol
CID 143188239

Frequently Asked Questions

What is the IUPAC name of 6-(4-methylpiperazin-1-yl)-2-[2-[(Z)-prop-1-enyl]-3H-benzimidazol-5-yl]-1H-benzimidazole;prop-2-en-1-ol?
The IUPAC name of 6-(4-methylpiperazin-1-yl)-2-[2-[(Z)-prop-1-enyl]-3H-benzimidazol-5-yl]-1H-benzimidazole;prop-2-en-1-ol (CID 5288584) is 6-(4-methylpiperazin-1-yl)-2-[2-[(Z)-prop-1-enyl]-3H-benzimidazol-5-yl]-1H-benzimidazole;prop-2-en-1-ol.
What is the SMILES notation for 6-(4-methylpiperazin-1-yl)-2-[2-[(Z)-prop-1-enyl]-3H-benzimidazol-5-yl]-1H-benzimidazole;prop-2-en-1-ol?
The canonical SMILES for 6-(4-methylpiperazin-1-yl)-2-[2-[(Z)-prop-1-enyl]-3H-benzimidazol-5-yl]-1H-benzimidazole;prop-2-en-1-ol is C/C=C\c1nc2ccc(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)cc2[nH]1.C=CCO.
What is the InChIKey of 6-(4-methylpiperazin-1-yl)-2-[2-[(Z)-prop-1-enyl]-3H-benzimidazol-5-yl]-1H-benzimidazole;prop-2-en-1-ol?
The InChIKey is SMHNTIHHAPPQIP-LNKPDPKZSA-N. The full InChI is InChI=1S/C22H24N6.C3H6O/c1-3-4-21-23-17-7-5-15(13-19(17)24-21)22-25-18-8-6-16(14-20(18)26-22)28-11-9-27(2)10-12-28;1-2-3-4/h3-8,13-14H,9-12H2,1-2H3,(H,23,24)(H,25,26);2,4H,1,3H2/b4-3-;.
What are the key properties of 6-(4-methylpiperazin-1-yl)-2-[2-[(Z)-prop-1-enyl]-3H-benzimidazol-5-yl]-1H-benzimidazole;prop-2-en-1-ol?
6-(4-methylpiperazin-1-yl)-2-[2-[(Z)-prop-1-enyl]-3H-benzimidazol-5-yl]-1H-benzimidazole;prop-2-en-1-ol has a molecular weight of 430.56 g/mol, XLogP of 4.06, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylpiperazin-1-yl)-2-[2-[(Z)-prop-1-enyl]-3H-benzimidazol-5-yl]-1H-benzimidazole;prop-2-en-1-ol is sourced from PubChem (CID 5288584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).