3-[2-[[2-amino-3-[(1-methylbenzimidazol-4-yl)methyl]benzimidazol-5-yl]methylamino]-4-methylphenyl]propan-1-ol

C27H30N6O — CID 58869444

IUPAC3-[2-[[2-amino-3-[(1-methylbenzimidazol-4-yl)methyl]benzimidazol-5-yl]methylamino]-4-methylphenyl]propan-1-ol
SMILESCc1ccc(CCCO)c(NCc2ccc3nc(N)n(Cc4cccc5c4ncn5C)c3c2)c1
InChIInChI=1S/C27H30N6O/c1-18-8-10-20(6-4-12-34)23(13-18)29-15-19-9-11-22-25(14-19)33(27(28)31-22)16-21-5-3-7-24-26(21)30-17-32(24)2/h3,5,7-11,13-14,17,29,34H,4,6,12,15-16H2,1-2H3,(H2,28,31)
InChIKeyFGQBCUALBPDFTJ-UHFFFAOYSA-N
MW454.58 g/mol
LogP4.40
Rot. Bonds8

About 3-[2-[[2-amino-3-[(1-methylbenzimidazol-4-yl)methyl]benzimidazol-5-yl]methylamino]-4-methylphenyl]propan-1-ol

3-[2-[[2-amino-3-[(1-methylbenzimidazol-4-yl)methyl]benzimidazol-5-yl]methylamino]-4-methylphenyl]propan-1-ol (PubChem CID 58869444) has the molecular formula C27H30N6O and a molecular weight of 454.58 g/mol. Its IUPAC name is 3-[2-[[2-amino-3-[(1-methylbenzimidazol-4-yl)methyl]benzimidazol-5-yl]methylamino]-4-methylphenyl]propan-1-ol.

Molecular Properties

Compound Name3-[2-[[2-amino-3-[(1-methylbenzimidazol-4-yl)methyl]benzimidazol-5-yl]methylamino]-4-methylphenyl]propan-1-ol
PubChem CID58869444
Molecular FormulaC27H30N6O
Molecular Weight454.58 g/mol
Exact Mass454.25
IUPAC Name3-[2-[[2-amino-3-[(1-methylbenzimidazol-4-yl)methyl]benzimidazol-5-yl]methylamino]-4-methylphenyl]propan-1-ol
SMILESCc1ccc(CCCO)c(NCc2ccc3nc(N)n(Cc4cccc5c4ncn5C)c3c2)c1
InChIInChI=1S/C27H30N6O/c1-18-8-10-20(6-4-12-34)23(13-18)29-15-19-9-11-22-25(14-19)33(27(28)31-22)16-21-5-3-7-24-26(21)30-17-32(24)2/h3,5,7-11,13-14,17,29,34H,4,6,12,15-16H2,1-2H3,(H2,28,31)
InChIKeyFGQBCUALBPDFTJ-UHFFFAOYSA-N
XLogP4.40
TPSA93.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[2-[[2-amino-3-[(1-methylbenzimidazol-4-yl)methyl]benzimidazol-5-yl]methylamino]-4-methylphenyl]propan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-amino-3-[(1-methylbenzimidazol-4-yl)methyl]benzimidazol-5-yl]methylamino]-4-methylphenyl]propan-1-ol?
The IUPAC name of 3-[2-[[2-amino-3-[(1-methylbenzimidazol-4-yl)methyl]benzimidazol-5-yl]methylamino]-4-methylphenyl]propan-1-ol (CID 58869444) is 3-[2-[[2-amino-3-[(1-methylbenzimidazol-4-yl)methyl]benzimidazol-5-yl]methylamino]-4-methylphenyl]propan-1-ol.
What is the SMILES notation for 3-[2-[[2-amino-3-[(1-methylbenzimidazol-4-yl)methyl]benzimidazol-5-yl]methylamino]-4-methylphenyl]propan-1-ol?
The canonical SMILES for 3-[2-[[2-amino-3-[(1-methylbenzimidazol-4-yl)methyl]benzimidazol-5-yl]methylamino]-4-methylphenyl]propan-1-ol is Cc1ccc(CCCO)c(NCc2ccc3nc(N)n(Cc4cccc5c4ncn5C)c3c2)c1.
What is the InChIKey of 3-[2-[[2-amino-3-[(1-methylbenzimidazol-4-yl)methyl]benzimidazol-5-yl]methylamino]-4-methylphenyl]propan-1-ol?
The InChIKey is FGQBCUALBPDFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O/c1-18-8-10-20(6-4-12-34)23(13-18)29-15-19-9-11-22-25(14-19)33(27(28)31-22)16-21-5-3-7-24-26(21)30-17-32(24)2/h3,5,7-11,13-14,17,29,34H,4,6,12,15-16H2,1-2H3,(H2,28,31).
What are the key properties of 3-[2-[[2-amino-3-[(1-methylbenzimidazol-4-yl)methyl]benzimidazol-5-yl]methylamino]-4-methylphenyl]propan-1-ol?
3-[2-[[2-amino-3-[(1-methylbenzimidazol-4-yl)methyl]benzimidazol-5-yl]methylamino]-4-methylphenyl]propan-1-ol has a molecular weight of 454.58 g/mol, XLogP of 4.40, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-amino-3-[(1-methylbenzimidazol-4-yl)methyl]benzimidazol-5-yl]methylamino]-4-methylphenyl]propan-1-ol is sourced from PubChem (CID 58869444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).