3-[4-(3-benzhydrylbenzimidazol-5-yl)piperazin-1-yl]propanenitrile

C27H27N5 — CID 139508001

IUPAC3-[4-(3-benzhydrylbenzimidazol-5-yl)piperazin-1-yl]propanenitrile
SMILESN#CCCN1CCN(c2ccc3ncn(C(c4ccccc4)c4ccccc4)c3c2)CC1
InChIInChI=1S/C27H27N5/c28-14-7-15-30-16-18-31(19-17-30)24-12-13-25-26(20-24)32(21-29-25)27(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-13,20-21,27H,7,15-19H2
InChIKeyHTZDNSBFTNGDKN-UHFFFAOYSA-N
MW421.55 g/mol
LogP4.71
Rot. Bonds6

About 3-[4-(3-benzhydrylbenzimidazol-5-yl)piperazin-1-yl]propanenitrile

3-[4-(3-benzhydrylbenzimidazol-5-yl)piperazin-1-yl]propanenitrile (PubChem CID 139508001) has the molecular formula C27H27N5 and a molecular weight of 421.55 g/mol. Its IUPAC name is 3-[4-(3-benzhydrylbenzimidazol-5-yl)piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-(3-benzhydrylbenzimidazol-5-yl)piperazin-1-yl]propanenitrile
PubChem CID139508001
Molecular FormulaC27H27N5
Molecular Weight421.55 g/mol
Exact Mass421.23
IUPAC Name3-[4-(3-benzhydrylbenzimidazol-5-yl)piperazin-1-yl]propanenitrile
SMILESN#CCCN1CCN(c2ccc3ncn(C(c4ccccc4)c4ccccc4)c3c2)CC1
InChIInChI=1S/C27H27N5/c28-14-7-15-30-16-18-31(19-17-30)24-12-13-25-26(20-24)32(21-29-25)27(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-13,20-21,27H,7,15-19H2
InChIKeyHTZDNSBFTNGDKN-UHFFFAOYSA-N
XLogP4.71
TPSA48.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-benzhydrylbenzimidazol-5-yl)piperazin-1-yl]propanenitrile?
The IUPAC name of 3-[4-(3-benzhydrylbenzimidazol-5-yl)piperazin-1-yl]propanenitrile (CID 139508001) is 3-[4-(3-benzhydrylbenzimidazol-5-yl)piperazin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-(3-benzhydrylbenzimidazol-5-yl)piperazin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-(3-benzhydrylbenzimidazol-5-yl)piperazin-1-yl]propanenitrile is N#CCCN1CCN(c2ccc3ncn(C(c4ccccc4)c4ccccc4)c3c2)CC1.
What is the InChIKey of 3-[4-(3-benzhydrylbenzimidazol-5-yl)piperazin-1-yl]propanenitrile?
The InChIKey is HTZDNSBFTNGDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5/c28-14-7-15-30-16-18-31(19-17-30)24-12-13-25-26(20-24)32(21-29-25)27(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-13,20-21,27H,7,15-19H2.
What are the key properties of 3-[4-(3-benzhydrylbenzimidazol-5-yl)piperazin-1-yl]propanenitrile?
3-[4-(3-benzhydrylbenzimidazol-5-yl)piperazin-1-yl]propanenitrile has a molecular weight of 421.55 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-benzhydrylbenzimidazol-5-yl)piperazin-1-yl]propanenitrile is sourced from PubChem (CID 139508001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).