4-[[3-[(4-imidazol-1-ylphenyl)methyl-[(3-methoxyphenyl)methyl]amino]phenyl]methyl]piperazin-2-one

C29H31N5O2 — CID 167466139

IUPAC4-[[3-[(4-imidazol-1-ylphenyl)methyl-[(3-methoxyphenyl)methyl]amino]phenyl]methyl]piperazin-2-one
SMILESCOc1cccc(CN(Cc2ccc(-n3ccnc3)cc2)c2cccc(CN3CCNC(=O)C3)c2)c1
InChIInChI=1S/C29H31N5O2/c1-36-28-7-3-5-25(17-28)20-34(19-23-8-10-26(11-9-23)33-15-12-30-22-33)27-6-2-4-24(16-27)18-32-14-13-31-29(35)21-32/h2-12,15-17,22H,13-14,18-21H2,1H3,(H,31,35)
InChIKeyWWZRLOMYNKVZFG-UHFFFAOYSA-N
MW481.60 g/mol
LogP4.02
Rot. Bonds9

About 4-[[3-[(4-imidazol-1-ylphenyl)methyl-[(3-methoxyphenyl)methyl]amino]phenyl]methyl]piperazin-2-one

4-[[3-[(4-imidazol-1-ylphenyl)methyl-[(3-methoxyphenyl)methyl]amino]phenyl]methyl]piperazin-2-one (PubChem CID 167466139) has the molecular formula C29H31N5O2 and a molecular weight of 481.60 g/mol. Its IUPAC name is 4-[[3-[(4-imidazol-1-ylphenyl)methyl-[(3-methoxyphenyl)methyl]amino]phenyl]methyl]piperazin-2-one.

Molecular Properties

Compound Name4-[[3-[(4-imidazol-1-ylphenyl)methyl-[(3-methoxyphenyl)methyl]amino]phenyl]methyl]piperazin-2-one
PubChem CID167466139
Molecular FormulaC29H31N5O2
Molecular Weight481.60 g/mol
Exact Mass481.25
IUPAC Name4-[[3-[(4-imidazol-1-ylphenyl)methyl-[(3-methoxyphenyl)methyl]amino]phenyl]methyl]piperazin-2-one
SMILESCOc1cccc(CN(Cc2ccc(-n3ccnc3)cc2)c2cccc(CN3CCNC(=O)C3)c2)c1
InChIInChI=1S/C29H31N5O2/c1-36-28-7-3-5-25(17-28)20-34(19-23-8-10-26(11-9-23)33-15-12-30-22-33)27-6-2-4-24(16-27)18-32-14-13-31-29(35)21-32/h2-12,15-17,22H,13-14,18-21H2,1H3,(H,31,35)
InChIKeyWWZRLOMYNKVZFG-UHFFFAOYSA-N
XLogP4.02
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[3-[(4-imidazol-1-ylphenyl)methyl-[(3-methoxyphenyl)methyl]amino]phenyl]methyl]piperazin-2-one with MolForge

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Related Compounds

4-[[3-[1H-indazol-6-ylmethyl-[(3-methoxyphenyl)methyl]amino]phenyl]methyl]piperazin-2-one
CID 167465202
1-[[4-[(4-imidazol-1-ylphenyl)methyl-[(3-methoxyphenyl)methyl]amino]phenyl]methyl]piperazin-2-one
CID 167465768
N-[(3-imidazol-1-ylphenyl)methyl]-N-[(3-methoxyphenyl)methyl]-3-(morpholin-4-ylmethyl)aniline
CID 167465773
4-[(dimethylamino)methyl]-N-[(4-imidazol-1-ylphenyl)methyl]-N-[(3-methoxyphenyl)methyl]aniline
CID 167465619
4-[[4-[(3-methoxyphenyl)methyl-[(3-morpholin-4-ylphenyl)methyl]amino]phenyl]methyl]piperazin-2-one
CID 167466092
1-[[3-[(3-methoxyphenyl)methyl-[(4-pyrazol-1-ylphenyl)methyl]amino]phenyl]methyl]piperazine-2,5-dione
CID 167465943
4-[[4-[N-[(3-methoxyphenyl)methyl]-3-morpholin-4-ylanilino]phenyl]methyl]piperazin-2-one
CID 175547237
N-[(3-methoxyphenyl)methyl]-3-(piperidin-1-ylmethyl)-N-[(3-pyrrolidin-1-ylphenyl)methyl]aniline
CID 167465874
3-[2-[[4-[(3-imidazol-1-ylphenyl)methyl-[(3-methoxyphenyl)methyl]amino]phenyl]methoxy]ethoxy]-N,N-dimethylaniline
CID 167465647
N-[(3-imidazol-1-ylphenyl)methyl]-2-[2-[(3-methoxyphenyl)methoxy]ethoxymethyl]-N-[(3-methoxyphenyl)methyl]pyridin-4-amine
CID 167466401
1-[[3-[(3-methoxyphenyl)methyl-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]amino]phenyl]methyl]piperazin-2-one
CID 167465261
4-[2-[3-(dimethylamino)phenoxy]ethoxymethyl]-N-[(4-imidazol-1-ylphenyl)methyl]-N-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-amine
CID 167466298

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(4-imidazol-1-ylphenyl)methyl-[(3-methoxyphenyl)methyl]amino]phenyl]methyl]piperazin-2-one?
The IUPAC name of 4-[[3-[(4-imidazol-1-ylphenyl)methyl-[(3-methoxyphenyl)methyl]amino]phenyl]methyl]piperazin-2-one (CID 167466139) is 4-[[3-[(4-imidazol-1-ylphenyl)methyl-[(3-methoxyphenyl)methyl]amino]phenyl]methyl]piperazin-2-one.
What is the SMILES notation for 4-[[3-[(4-imidazol-1-ylphenyl)methyl-[(3-methoxyphenyl)methyl]amino]phenyl]methyl]piperazin-2-one?
The canonical SMILES for 4-[[3-[(4-imidazol-1-ylphenyl)methyl-[(3-methoxyphenyl)methyl]amino]phenyl]methyl]piperazin-2-one is COc1cccc(CN(Cc2ccc(-n3ccnc3)cc2)c2cccc(CN3CCNC(=O)C3)c2)c1.
What is the InChIKey of 4-[[3-[(4-imidazol-1-ylphenyl)methyl-[(3-methoxyphenyl)methyl]amino]phenyl]methyl]piperazin-2-one?
The InChIKey is WWZRLOMYNKVZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O2/c1-36-28-7-3-5-25(17-28)20-34(19-23-8-10-26(11-9-23)33-15-12-30-22-33)27-6-2-4-24(16-27)18-32-14-13-31-29(35)21-32/h2-12,15-17,22H,13-14,18-21H2,1H3,(H,31,35).
What are the key properties of 4-[[3-[(4-imidazol-1-ylphenyl)methyl-[(3-methoxyphenyl)methyl]amino]phenyl]methyl]piperazin-2-one?
4-[[3-[(4-imidazol-1-ylphenyl)methyl-[(3-methoxyphenyl)methyl]amino]phenyl]methyl]piperazin-2-one has a molecular weight of 481.60 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(4-imidazol-1-ylphenyl)methyl-[(3-methoxyphenyl)methyl]amino]phenyl]methyl]piperazin-2-one is sourced from PubChem (CID 167466139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).