5-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one

C24H30N4O — CID 131635611

IUPAC5-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one
SMILESO=C1NC2CCC(N3CCN(Cc4ccc(-c5ccccc5)cc4)CC3)CC2N1
InChIInChI=1S/C24H30N4O/c29-24-25-22-11-10-21(16-23(22)26-24)28-14-12-27(13-15-28)17-18-6-8-20(9-7-18)19-4-2-1-3-5-19/h1-9,21-23H,10-17H2,(H2,25,26,29)
InChIKeyWWEVCYGIYBLNGN-UHFFFAOYSA-N
MW390.53 g/mol
LogP3.07
Rot. Bonds4

About 5-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one

5-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one (PubChem CID 131635611) has the molecular formula C24H30N4O and a molecular weight of 390.53 g/mol. Its IUPAC name is 5-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one
PubChem CID131635611
Molecular FormulaC24H30N4O
Molecular Weight390.53 g/mol
Exact Mass390.24
IUPAC Name5-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one
SMILESO=C1NC2CCC(N3CCN(Cc4ccc(-c5ccccc5)cc4)CC3)CC2N1
InChIInChI=1S/C24H30N4O/c29-24-25-22-11-10-21(16-23(22)26-24)28-14-12-27(13-15-28)17-18-6-8-20(9-7-18)19-4-2-1-3-5-19/h1-9,21-23H,10-17H2,(H2,25,26,29)
InChIKeyWWEVCYGIYBLNGN-UHFFFAOYSA-N
XLogP3.07
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one?
The IUPAC name of 5-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one (CID 131635611) is 5-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one.
What is the SMILES notation for 5-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one?
The canonical SMILES for 5-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one is O=C1NC2CCC(N3CCN(Cc4ccc(-c5ccccc5)cc4)CC3)CC2N1.
What is the InChIKey of 5-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one?
The InChIKey is WWEVCYGIYBLNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O/c29-24-25-22-11-10-21(16-23(22)26-24)28-14-12-27(13-15-28)17-18-6-8-20(9-7-18)19-4-2-1-3-5-19/h1-9,21-23H,10-17H2,(H2,25,26,29).
What are the key properties of 5-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one?
5-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one has a molecular weight of 390.53 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one is sourced from PubChem (CID 131635611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).