1-[[3-[(3-methoxyphenyl)methyl-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]amino]phenyl]methyl]piperazin-2-one

C31H39N5O2 — CID 167465261

IUPAC1-[[3-[(3-methoxyphenyl)methyl-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]amino]phenyl]methyl]piperazin-2-one
SMILESCOc1cccc(CN(Cc2cccc(N3CCN(C)CC3)c2)c2cccc(CN3CCNCC3=O)c2)c1
InChIInChI=1S/C31H39N5O2/c1-33-14-16-34(17-15-33)28-9-3-7-26(18-28)23-36(24-27-8-5-11-30(20-27)38-2)29-10-4-6-25(19-29)22-35-13-12-32-21-31(35)37/h3-11,18-20,32H,12-17,21-24H2,1-2H3
InChIKeyIZGRVOZMECNHBI-UHFFFAOYSA-N
MW513.69 g/mol
LogP3.59
Rot. Bonds9

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

1-[[3-[(3-methoxyphenyl)methyl-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]amino]phenyl]methyl]piperazin-2-one (PubChem CID 167465261) has the molecular formula C31H39N5O2 and a molecular weight of 513.69 g/mol. Its IUPAC name is 1-[[3-[(3-methoxyphenyl)methyl-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]amino]phenyl]methyl]piperazin-2-one.

Molecular Properties

Compound Name1-[[3-[(3-methoxyphenyl)methyl-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]amino]phenyl]methyl]piperazin-2-one
PubChem CID167465261
Molecular FormulaC31H39N5O2
Molecular Weight513.69 g/mol
Exact Mass513.31
IUPAC Name1-[[3-[(3-methoxyphenyl)methyl-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]amino]phenyl]methyl]piperazin-2-one
SMILESCOc1cccc(CN(Cc2cccc(N3CCN(C)CC3)c2)c2cccc(CN3CCNCC3=O)c2)c1
InChIInChI=1S/C31H39N5O2/c1-33-14-16-34(17-15-33)28-9-3-7-26(18-28)23-36(24-27-8-5-11-30(20-27)38-2)29-10-4-6-25(19-29)22-35-13-12-32-21-31(35)37/h3-11,18-20,32H,12-17,21-24H2,1-2H3
InChIKeyIZGRVOZMECNHBI-UHFFFAOYSA-N
XLogP3.59
TPSA51.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.69
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3-methoxyphenyl)methyl]-3-(piperidin-1-ylmethyl)-N-[(3-pyrrolidin-1-ylphenyl)methyl]aniline
CID 167465874
1-[[4-[(4-imidazol-1-ylphenyl)methyl-[(3-methoxyphenyl)methyl]amino]phenyl]methyl]piperazin-2-one
CID 167465768
1-[[3-[(3-methoxyphenyl)methyl-[(4-pyrazol-1-ylphenyl)methyl]amino]phenyl]methyl]piperazine-2,5-dione
CID 167465943
4-[[4-[(3-methoxyphenyl)methyl-[(3-morpholin-4-ylphenyl)methyl]amino]phenyl]methyl]piperazin-2-one
CID 167466092
1-[(3-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 63100409
1-(3-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]piperazine
CID 22199424
N-[(3-methoxyphenyl)methyl]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-(morpholin-4-ylmethyl)aniline
CID 167465477
1-[(3-methoxyphenyl)methyl]piperazine-2,6-dione
CID 66063818
4-[[3-[(4-imidazol-1-ylphenyl)methyl-[(3-methoxyphenyl)methyl]amino]phenyl]methyl]piperazin-2-one
CID 167466139
1-[[4-[N-[(3-methoxyphenyl)methyl]-4-morpholin-4-ylanilino]phenyl]methyl]piperazine-2,5-dione
CID 175547191
2-(3-methoxyphenyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
CID 9372538
4-[[3-[1H-indazol-6-ylmethyl-[(3-methoxyphenyl)methyl]amino]phenyl]methyl]piperazin-2-one
CID 167465202

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(3-methoxyphenyl)methyl-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]amino]phenyl]methyl]piperazin-2-one?
The IUPAC name of 1-[[3-[(3-methoxyphenyl)methyl-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]amino]phenyl]methyl]piperazin-2-one (CID 167465261) is 1-[[3-[(3-methoxyphenyl)methyl-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]amino]phenyl]methyl]piperazin-2-one.
What is the SMILES notation for 1-[[3-[(3-methoxyphenyl)methyl-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]amino]phenyl]methyl]piperazin-2-one?
The canonical SMILES for 1-[[3-[(3-methoxyphenyl)methyl-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]amino]phenyl]methyl]piperazin-2-one is COc1cccc(CN(Cc2cccc(N3CCN(C)CC3)c2)c2cccc(CN3CCNCC3=O)c2)c1.
What is the InChIKey of 1-[[3-[(3-methoxyphenyl)methyl-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]amino]phenyl]methyl]piperazin-2-one?
The InChIKey is IZGRVOZMECNHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O2/c1-33-14-16-34(17-15-33)28-9-3-7-26(18-28)23-36(24-27-8-5-11-30(20-27)38-2)29-10-4-6-25(19-29)22-35-13-12-32-21-31(35)37/h3-11,18-20,32H,12-17,21-24H2,1-2H3.
What are the key properties of 1-[[3-[(3-methoxyphenyl)methyl-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]amino]phenyl]methyl]piperazin-2-one?
1-[[3-[(3-methoxyphenyl)methyl-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]amino]phenyl]methyl]piperazin-2-one has a molecular weight of 513.69 g/mol, XLogP of 3.59, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(3-methoxyphenyl)methyl-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]amino]phenyl]methyl]piperazin-2-one is sourced from PubChem (CID 167465261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).