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

C29H31N5O2 — CID 167465768

IUPAC1-[[4-[(4-imidazol-1-ylphenyl)methyl-[(3-methoxyphenyl)methyl]amino]phenyl]methyl]piperazin-2-one
SMILESCOc1cccc(CN(Cc2ccc(-n3ccnc3)cc2)c2ccc(CN3CCNCC3=O)cc2)c1
InChIInChI=1S/C29H31N5O2/c1-36-28-4-2-3-25(17-28)21-34(20-24-5-9-26(10-6-24)33-16-14-31-22-33)27-11-7-23(8-12-27)19-32-15-13-30-18-29(32)35/h2-12,14,16-17,22,30H,13,15,18-21H2,1H3
InChIKeyIIIAEORWEHFXTQ-UHFFFAOYSA-N
MW481.60 g/mol
LogP4.02
Rot. Bonds9

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

1-[[4-[(4-imidazol-1-ylphenyl)methyl-[(3-methoxyphenyl)methyl]amino]phenyl]methyl]piperazin-2-one (PubChem CID 167465768) has the molecular formula C29H31N5O2 and a molecular weight of 481.60 g/mol. Its IUPAC name is 1-[[4-[(4-imidazol-1-ylphenyl)methyl-[(3-methoxyphenyl)methyl]amino]phenyl]methyl]piperazin-2-one.

Molecular Properties

Compound Name1-[[4-[(4-imidazol-1-ylphenyl)methyl-[(3-methoxyphenyl)methyl]amino]phenyl]methyl]piperazin-2-one
PubChem CID167465768
Molecular FormulaC29H31N5O2
Molecular Weight481.60 g/mol
Exact Mass481.25
IUPAC Name1-[[4-[(4-imidazol-1-ylphenyl)methyl-[(3-methoxyphenyl)methyl]amino]phenyl]methyl]piperazin-2-one
SMILESCOc1cccc(CN(Cc2ccc(-n3ccnc3)cc2)c2ccc(CN3CCNCC3=O)cc2)c1
InChIInChI=1S/C29H31N5O2/c1-36-28-4-2-3-25(17-28)21-34(20-24-5-9-26(10-6-24)33-16-14-31-22-33)27-11-7-23(8-12-27)19-32-15-13-30-18-29(32)35/h2-12,14,16-17,22,30H,13,15,18-21H2,1H3
InChIKeyIIIAEORWEHFXTQ-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-[(dimethylamino)methyl]-N-[(4-imidazol-1-ylphenyl)methyl]-N-[(3-methoxyphenyl)methyl]aniline
CID 167465619
4-[[3-[(4-imidazol-1-ylphenyl)methyl-[(3-methoxyphenyl)methyl]amino]phenyl]methyl]piperazin-2-one
CID 167466139
1-[[3-[(3-methoxyphenyl)methyl-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]amino]phenyl]methyl]piperazin-2-one
CID 167465261
1-[[3-[(3-methoxyphenyl)methyl-[(4-pyrazol-1-ylphenyl)methyl]amino]phenyl]methyl]piperazine-2,5-dione
CID 167465943
N-[(3-imidazol-1-ylphenyl)methyl]-N-[(3-methoxyphenyl)methyl]-3-(morpholin-4-ylmethyl)aniline
CID 167465773
3-[2-[[4-[(3-imidazol-1-ylphenyl)methyl-[(3-methoxyphenyl)methyl]amino]phenyl]methoxy]ethoxy]-N,N-dimethylaniline
CID 167465647
1-[[4-[N-[(3-methoxyphenyl)methyl]-4-morpholin-4-ylanilino]phenyl]methyl]piperazine-2,5-dione
CID 175547191
(5R)-4-[(4-imidazol-1-ylphenyl)methyl]-1-(3-methoxyphenyl)-5-methylpiperazin-2-one
CID 97110267
4-[[4-[(3-methoxyphenyl)methyl-[(3-morpholin-4-ylphenyl)methyl]amino]phenyl]methyl]piperazin-2-one
CID 167466092
N-[(3-methoxyphenyl)methyl]-N-[(4-morpholin-4-ylphenyl)methyl]-4-(piperidin-1-ylmethyl)aniline
CID 167465735
N-[(3-methoxyphenyl)methyl]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-(morpholin-4-ylmethyl)aniline
CID 167465477
N-[(3-imidazol-1-ylphenyl)methyl]-2-[2-[(3-methoxyphenyl)methoxy]ethoxymethyl]-N-[(3-methoxyphenyl)methyl]pyridin-4-amine
CID 167466401

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(4-imidazol-1-ylphenyl)methyl-[(3-methoxyphenyl)methyl]amino]phenyl]methyl]piperazin-2-one?
The IUPAC name of 1-[[4-[(4-imidazol-1-ylphenyl)methyl-[(3-methoxyphenyl)methyl]amino]phenyl]methyl]piperazin-2-one (CID 167465768) is 1-[[4-[(4-imidazol-1-ylphenyl)methyl-[(3-methoxyphenyl)methyl]amino]phenyl]methyl]piperazin-2-one.
What is the SMILES notation for 1-[[4-[(4-imidazol-1-ylphenyl)methyl-[(3-methoxyphenyl)methyl]amino]phenyl]methyl]piperazin-2-one?
The canonical SMILES for 1-[[4-[(4-imidazol-1-ylphenyl)methyl-[(3-methoxyphenyl)methyl]amino]phenyl]methyl]piperazin-2-one is COc1cccc(CN(Cc2ccc(-n3ccnc3)cc2)c2ccc(CN3CCNCC3=O)cc2)c1.
What is the InChIKey of 1-[[4-[(4-imidazol-1-ylphenyl)methyl-[(3-methoxyphenyl)methyl]amino]phenyl]methyl]piperazin-2-one?
The InChIKey is IIIAEORWEHFXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O2/c1-36-28-4-2-3-25(17-28)21-34(20-24-5-9-26(10-6-24)33-16-14-31-22-33)27-11-7-23(8-12-27)19-32-15-13-30-18-29(32)35/h2-12,14,16-17,22,30H,13,15,18-21H2,1H3.
What are the key properties of 1-[[4-[(4-imidazol-1-ylphenyl)methyl-[(3-methoxyphenyl)methyl]amino]phenyl]methyl]piperazin-2-one?
1-[[4-[(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 1-[[4-[(4-imidazol-1-ylphenyl)methyl-[(3-methoxyphenyl)methyl]amino]phenyl]methyl]piperazin-2-one is sourced from PubChem (CID 167465768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).