4-[2-[4-[[4-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethyl]morpholine

C31H37N5O — CID 44526493

IUPAC4-[2-[4-[[4-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethyl]morpholine
SMILESCc1cccc2[nH]c(-c3ccc(-c4ccc(CN5CCN(CCN6CCOCC6)CC5)cc4)cc3)nc12
InChIInChI=1S/C31H37N5O/c1-24-3-2-4-29-30(24)33-31(32-29)28-11-9-27(10-12-28)26-7-5-25(6-8-26)23-36-17-15-34(16-18-36)13-14-35-19-21-37-22-20-35/h2-12H,13-23H2,1H3,(H,32,33)
InChIKeyRYRVIMHWPHVZCG-UHFFFAOYSA-N
MW495.67 g/mol
LogP4.66
Rot. Bonds7

About 4-[2-[4-[[4-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethyl]morpholine

4-[2-[4-[[4-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethyl]morpholine (PubChem CID 44526493) has the molecular formula C31H37N5O and a molecular weight of 495.67 g/mol. Its IUPAC name is 4-[2-[4-[[4-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethyl]morpholine.

Molecular Properties

Compound Name4-[2-[4-[[4-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethyl]morpholine
PubChem CID44526493
Molecular FormulaC31H37N5O
Molecular Weight495.67 g/mol
Exact Mass495.30
IUPAC Name4-[2-[4-[[4-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethyl]morpholine
SMILESCc1cccc2[nH]c(-c3ccc(-c4ccc(CN5CCN(CCN6CCOCC6)CC5)cc4)cc3)nc12
InChIInChI=1S/C31H37N5O/c1-24-3-2-4-29-30(24)33-31(32-29)28-11-9-27(10-12-28)26-7-5-25(6-8-26)23-36-17-15-34(16-18-36)13-14-35-19-21-37-22-20-35/h2-12H,13-23H2,1H3,(H,32,33)
InChIKeyRYRVIMHWPHVZCG-UHFFFAOYSA-N
XLogP4.66
TPSA47.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.67
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[4-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethyl]morpholine?
The IUPAC name of 4-[2-[4-[[4-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethyl]morpholine (CID 44526493) is 4-[2-[4-[[4-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethyl]morpholine.
What is the SMILES notation for 4-[2-[4-[[4-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethyl]morpholine?
The canonical SMILES for 4-[2-[4-[[4-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethyl]morpholine is Cc1cccc2[nH]c(-c3ccc(-c4ccc(CN5CCN(CCN6CCOCC6)CC5)cc4)cc3)nc12.
What is the InChIKey of 4-[2-[4-[[4-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethyl]morpholine?
The InChIKey is RYRVIMHWPHVZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O/c1-24-3-2-4-29-30(24)33-31(32-29)28-11-9-27(10-12-28)26-7-5-25(6-8-26)23-36-17-15-34(16-18-36)13-14-35-19-21-37-22-20-35/h2-12H,13-23H2,1H3,(H,32,33).
What are the key properties of 4-[2-[4-[[4-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethyl]morpholine?
4-[2-[4-[[4-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethyl]morpholine has a molecular weight of 495.67 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[[4-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethyl]morpholine is sourced from PubChem (CID 44526493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).