2-(1H-benzimidazol-2-yl)-3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]propanenitrile

C27H27N5O — CID 162655309

IUPAC2-(1H-benzimidazol-2-yl)-3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]propanenitrile
SMILESCOc1ccc(N2CCN(c3ccc(CC(C#N)c4nc5ccccc5[nH]4)cc3)CC2)cc1
InChIInChI=1S/C27H27N5O/c1-33-24-12-10-23(11-13-24)32-16-14-31(15-17-32)22-8-6-20(7-9-22)18-21(19-28)27-29-25-4-2-3-5-26(25)30-27/h2-13,21H,14-18H2,1H3,(H,29,30)
InChIKeyULNGDNSIWHKWGG-UHFFFAOYSA-N
MW437.55 g/mol
LogP4.75
Rot. Bonds6

About 2-(1H-benzimidazol-2-yl)-3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]propanenitrile

2-(1H-benzimidazol-2-yl)-3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]propanenitrile (PubChem CID 162655309) has the molecular formula C27H27N5O and a molecular weight of 437.55 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]propanenitrile.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]propanenitrile
PubChem CID162655309
Molecular FormulaC27H27N5O
Molecular Weight437.55 g/mol
Exact Mass437.22
IUPAC Name2-(1H-benzimidazol-2-yl)-3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]propanenitrile
SMILESCOc1ccc(N2CCN(c3ccc(CC(C#N)c4nc5ccccc5[nH]4)cc3)CC2)cc1
InChIInChI=1S/C27H27N5O/c1-33-24-12-10-23(11-13-24)32-16-14-31(15-17-32)22-8-6-20(7-9-22)18-21(19-28)27-29-25-4-2-3-5-26(25)30-27/h2-13,21H,14-18H2,1H3,(H,29,30)
InChIKeyULNGDNSIWHKWGG-UHFFFAOYSA-N
XLogP4.75
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]propanenitrile?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]propanenitrile (CID 162655309) is 2-(1H-benzimidazol-2-yl)-3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]propanenitrile.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]propanenitrile?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]propanenitrile is COc1ccc(N2CCN(c3ccc(CC(C#N)c4nc5ccccc5[nH]4)cc3)CC2)cc1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]propanenitrile?
The InChIKey is ULNGDNSIWHKWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O/c1-33-24-12-10-23(11-13-24)32-16-14-31(15-17-32)22-8-6-20(7-9-22)18-21(19-28)27-29-25-4-2-3-5-26(25)30-27/h2-13,21H,14-18H2,1H3,(H,29,30).
What are the key properties of 2-(1H-benzimidazol-2-yl)-3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]propanenitrile?
2-(1H-benzimidazol-2-yl)-3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]propanenitrile has a molecular weight of 437.55 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]propanenitrile is sourced from PubChem (CID 162655309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).