[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-[1-(3-methoxyphenyl)-2-(4-methylphenyl)imidazol-4-yl]methanone

C29H28N6O2 — CID 44578399

IUPAC[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-[1-(3-methoxyphenyl)-2-(4-methylphenyl)imidazol-4-yl]methanone
SMILESCOc1cccc(-n2cc(C(=O)N3CCN(c4nc5ccccc5[nH]4)CC3)nc2-c2ccc(C)cc2)c1
InChIInChI=1S/C29H28N6O2/c1-20-10-12-21(13-11-20)27-30-26(19-35(27)22-6-5-7-23(18-22)37-2)28(36)33-14-16-34(17-15-33)29-31-24-8-3-4-9-25(24)32-29/h3-13,18-19H,14-17H2,1-2H3,(H,31,32)
InChIKeyJFAUXWSKAIYVEJ-UHFFFAOYSA-N
MW492.58 g/mol
LogP4.70
Rot. Bonds5

About [4-(1H-benzimidazol-2-yl)piperazin-1-yl]-[1-(3-methoxyphenyl)-2-(4-methylphenyl)imidazol-4-yl]methanone

[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-[1-(3-methoxyphenyl)-2-(4-methylphenyl)imidazol-4-yl]methanone (PubChem CID 44578399) has the molecular formula C29H28N6O2 and a molecular weight of 492.58 g/mol. Its IUPAC name is [4-(1H-benzimidazol-2-yl)piperazin-1-yl]-[1-(3-methoxyphenyl)-2-(4-methylphenyl)imidazol-4-yl]methanone.

Molecular Properties

Compound Name[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-[1-(3-methoxyphenyl)-2-(4-methylphenyl)imidazol-4-yl]methanone
PubChem CID44578399
Molecular FormulaC29H28N6O2
Molecular Weight492.58 g/mol
Exact Mass492.23
IUPAC Name[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-[1-(3-methoxyphenyl)-2-(4-methylphenyl)imidazol-4-yl]methanone
SMILESCOc1cccc(-n2cc(C(=O)N3CCN(c4nc5ccccc5[nH]4)CC3)nc2-c2ccc(C)cc2)c1
InChIInChI=1S/C29H28N6O2/c1-20-10-12-21(13-11-20)27-30-26(19-35(27)22-6-5-7-23(18-22)37-2)28(36)33-14-16-34(17-15-33)29-31-24-8-3-4-9-25(24)32-29/h3-13,18-19H,14-17H2,1-2H3,(H,31,32)
InChIKeyJFAUXWSKAIYVEJ-UHFFFAOYSA-N
XLogP4.70
TPSA79.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(1H-benzimidazol-2-yl)piperazin-1-yl]-[1-(3-methoxyphenyl)-2-(4-methylphenyl)imidazol-4-yl]methanone?
The IUPAC name of [4-(1H-benzimidazol-2-yl)piperazin-1-yl]-[1-(3-methoxyphenyl)-2-(4-methylphenyl)imidazol-4-yl]methanone (CID 44578399) is [4-(1H-benzimidazol-2-yl)piperazin-1-yl]-[1-(3-methoxyphenyl)-2-(4-methylphenyl)imidazol-4-yl]methanone.
What is the SMILES notation for [4-(1H-benzimidazol-2-yl)piperazin-1-yl]-[1-(3-methoxyphenyl)-2-(4-methylphenyl)imidazol-4-yl]methanone?
The canonical SMILES for [4-(1H-benzimidazol-2-yl)piperazin-1-yl]-[1-(3-methoxyphenyl)-2-(4-methylphenyl)imidazol-4-yl]methanone is COc1cccc(-n2cc(C(=O)N3CCN(c4nc5ccccc5[nH]4)CC3)nc2-c2ccc(C)cc2)c1.
What is the InChIKey of [4-(1H-benzimidazol-2-yl)piperazin-1-yl]-[1-(3-methoxyphenyl)-2-(4-methylphenyl)imidazol-4-yl]methanone?
The InChIKey is JFAUXWSKAIYVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O2/c1-20-10-12-21(13-11-20)27-30-26(19-35(27)22-6-5-7-23(18-22)37-2)28(36)33-14-16-34(17-15-33)29-31-24-8-3-4-9-25(24)32-29/h3-13,18-19H,14-17H2,1-2H3,(H,31,32).
What are the key properties of [4-(1H-benzimidazol-2-yl)piperazin-1-yl]-[1-(3-methoxyphenyl)-2-(4-methylphenyl)imidazol-4-yl]methanone?
[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-[1-(3-methoxyphenyl)-2-(4-methylphenyl)imidazol-4-yl]methanone has a molecular weight of 492.58 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1H-benzimidazol-2-yl)piperazin-1-yl]-[1-(3-methoxyphenyl)-2-(4-methylphenyl)imidazol-4-yl]methanone is sourced from PubChem (CID 44578399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).