4-[4-[2-[2,6-dichloro-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetyl]piperazin-1-yl]-N-[(3-pyrrolidin-1-ylphenyl)methyl]benzamide

C37H46Cl2N6O2 — CID 44546675

IUPAC4-[4-[2-[2,6-dichloro-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetyl]piperazin-1-yl]-N-[(3-pyrrolidin-1-ylphenyl)methyl]benzamide
SMILESCCN1CCN(Cc2cc(Cl)c(CC(=O)N3CCN(c4ccc(C(=O)NCc5cccc(N6CCCC6)c5)cc4)CC3)c(Cl)c2)CC1
InChIInChI=1S/C37H46Cl2N6O2/c1-2-41-14-16-42(17-15-41)27-29-23-34(38)33(35(39)24-29)25-36(46)45-20-18-44(19-21-45)31-10-8-30(9-11-31)37(47)40-26-28-6-5-7-32(22-28)43-12-3-4-13-43/h5-11,22-24H,2-4,12-21,25-27H2,1H3,(H,40,47)
InChIKeyNLVOAHOFUMQXPB-UHFFFAOYSA-N
MW677.72 g/mol
LogP5.55
Rot. Bonds10

About 4-[4-[2-[2,6-dichloro-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetyl]piperazin-1-yl]-N-[(3-pyrrolidin-1-ylphenyl)methyl]benzamide

4-[4-[2-[2,6-dichloro-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetyl]piperazin-1-yl]-N-[(3-pyrrolidin-1-ylphenyl)methyl]benzamide (PubChem CID 44546675) has the molecular formula C37H46Cl2N6O2 and a molecular weight of 677.72 g/mol. Its IUPAC name is 4-[4-[2-[2,6-dichloro-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetyl]piperazin-1-yl]-N-[(3-pyrrolidin-1-ylphenyl)methyl]benzamide.

Molecular Properties

Compound Name4-[4-[2-[2,6-dichloro-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetyl]piperazin-1-yl]-N-[(3-pyrrolidin-1-ylphenyl)methyl]benzamide
PubChem CID44546675
Molecular FormulaC37H46Cl2N6O2
Molecular Weight677.72 g/mol
Exact Mass676.31
IUPAC Name4-[4-[2-[2,6-dichloro-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetyl]piperazin-1-yl]-N-[(3-pyrrolidin-1-ylphenyl)methyl]benzamide
SMILESCCN1CCN(Cc2cc(Cl)c(CC(=O)N3CCN(c4ccc(C(=O)NCc5cccc(N6CCCC6)c5)cc4)CC3)c(Cl)c2)CC1
InChIInChI=1S/C37H46Cl2N6O2/c1-2-41-14-16-42(17-15-41)27-29-23-34(38)33(35(39)24-29)25-36(46)45-20-18-44(19-21-45)31-10-8-30(9-11-31)37(47)40-26-28-6-5-7-32(22-28)43-12-3-4-13-43/h5-11,22-24H,2-4,12-21,25-27H2,1H3,(H,40,47)
InChIKeyNLVOAHOFUMQXPB-UHFFFAOYSA-N
XLogP5.55
TPSA62.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.72
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[4-[2-[2,6-dichloro-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetyl]piperazin-1-yl]-N-[(3-pyrrolidin-1-ylphenyl)methyl]benzamide 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

4-[4-[2-(2,6-dichlorophenyl)acetyl]piperazin-1-yl]-N-[(3,5-difluorophenyl)methyl]benzamide
CID 58258335
4-[4-[2-(2,6-dichlorophenyl)acetyl]piperazin-1-yl]-N-(3-pyrrolidin-1-ylphenyl)benzamide
CID 25126504
N-[[3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]phenyl]methyl]benzamide
CID 23108907
N-[2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-[4-[2-(3-pyrrolidin-1-ylphenyl)acetyl]phenyl]piperazine-1-carboxamide
CID 58258415
N-[(3-pyrrolidin-1-ylphenyl)methyl]benzamide
CID 91394219
N-[(3-methylphenyl)methyl]-4-pyrrolidin-1-ylbenzamide
CID 110295113
N-[[3-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]phenyl]methyl]benzamide
CID 23108735
4-[4-[(4-ethenylphenyl)methyl]-1,4-diazepan-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]benzamide
CID 166646576
4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-N-[(3-methylphenyl)methyl]benzamide
CID 42858799
4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-N-[(3-methylphenyl)methyl]benzamide
CID 42858721
N-benzyl-3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]benzamide
CID 42858908
N-[(4-fluorophenyl)methyl]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
CID 42858918

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[2,6-dichloro-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetyl]piperazin-1-yl]-N-[(3-pyrrolidin-1-ylphenyl)methyl]benzamide?
The IUPAC name of 4-[4-[2-[2,6-dichloro-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetyl]piperazin-1-yl]-N-[(3-pyrrolidin-1-ylphenyl)methyl]benzamide (CID 44546675) is 4-[4-[2-[2,6-dichloro-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetyl]piperazin-1-yl]-N-[(3-pyrrolidin-1-ylphenyl)methyl]benzamide.
What is the SMILES notation for 4-[4-[2-[2,6-dichloro-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetyl]piperazin-1-yl]-N-[(3-pyrrolidin-1-ylphenyl)methyl]benzamide?
The canonical SMILES for 4-[4-[2-[2,6-dichloro-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetyl]piperazin-1-yl]-N-[(3-pyrrolidin-1-ylphenyl)methyl]benzamide is CCN1CCN(Cc2cc(Cl)c(CC(=O)N3CCN(c4ccc(C(=O)NCc5cccc(N6CCCC6)c5)cc4)CC3)c(Cl)c2)CC1.
What is the InChIKey of 4-[4-[2-[2,6-dichloro-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetyl]piperazin-1-yl]-N-[(3-pyrrolidin-1-ylphenyl)methyl]benzamide?
The InChIKey is NLVOAHOFUMQXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46Cl2N6O2/c1-2-41-14-16-42(17-15-41)27-29-23-34(38)33(35(39)24-29)25-36(46)45-20-18-44(19-21-45)31-10-8-30(9-11-31)37(47)40-26-28-6-5-7-32(22-28)43-12-3-4-13-43/h5-11,22-24H,2-4,12-21,25-27H2,1H3,(H,40,47).
What are the key properties of 4-[4-[2-[2,6-dichloro-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetyl]piperazin-1-yl]-N-[(3-pyrrolidin-1-ylphenyl)methyl]benzamide?
4-[4-[2-[2,6-dichloro-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetyl]piperazin-1-yl]-N-[(3-pyrrolidin-1-ylphenyl)methyl]benzamide has a molecular weight of 677.72 g/mol, XLogP of 5.55, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[2,6-dichloro-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetyl]piperazin-1-yl]-N-[(3-pyrrolidin-1-ylphenyl)methyl]benzamide is sourced from PubChem (CID 44546675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).