1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-[3-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropoxy]-3-phenylpropan-1-one

C40H42Cl4N4O3 — CID 142760328

IUPAC1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-[3-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropoxy]-3-phenylpropan-1-one
SMILESO=C(CC(OC(CC(=O)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1)c1ccccc1)c1ccccc1)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C40H42Cl4N4O3/c41-33-13-11-29(23-35(33)43)27-45-15-19-47(20-16-45)39(49)25-37(31-7-3-1-4-8-31)51-38(32-9-5-2-6-10-32)26-40(50)48-21-17-46(18-22-48)28-30-12-14-34(42)36(44)24-30/h1-14,23-24,37-38H,15-22,25-28H2
InChIKeyZHPXKEIINPTQAT-UHFFFAOYSA-N
MW768.61 g/mol
LogP8.57
Rot. Bonds12

About 1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-[3-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropoxy]-3-phenylpropan-1-one

1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-[3-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropoxy]-3-phenylpropan-1-one (PubChem CID 142760328) has the molecular formula C40H42Cl4N4O3 and a molecular weight of 768.61 g/mol. Its IUPAC name is 1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-[3-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropoxy]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-[3-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropoxy]-3-phenylpropan-1-one
PubChem CID142760328
Molecular FormulaC40H42Cl4N4O3
Molecular Weight768.61 g/mol
Exact Mass766.20
IUPAC Name1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-[3-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropoxy]-3-phenylpropan-1-one
SMILESO=C(CC(OC(CC(=O)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1)c1ccccc1)c1ccccc1)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C40H42Cl4N4O3/c41-33-13-11-29(23-35(33)43)27-45-15-19-47(20-16-45)39(49)25-37(31-7-3-1-4-8-31)51-38(32-9-5-2-6-10-32)26-40(50)48-21-17-46(18-22-48)28-30-12-14-34(42)36(44)24-30/h1-14,23-24,37-38H,15-22,25-28H2
InChIKeyZHPXKEIINPTQAT-UHFFFAOYSA-N
XLogP8.57
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.61
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-[3-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropoxy]-3-phenylpropan-1-one with MolForge

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Related Compounds

1-[4-(3,5-dichlorophenyl)piperazin-1-yl]-3-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-3-oxo-1-phenylpropoxy]-3-phenylpropan-1-one
CID 142761962
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3,4-dichlorobenzamide
CID 2106255
2-(benzhydrylamino)-1-(4-benzylpiperazin-1-yl)ethanone
CID 55345495
1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone
CID 19295103
1-[(3,4-dichlorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;oxalic acid
CID 163327107
(E)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 19295021
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421
3-amino-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119952742
(2,4-dichlorophenyl)-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19295205
methyl N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]carbamate
CID 112993880
1-(4-benzylpiperazin-1-yl)-2-(3,4-dichlorophenoxy)hexan-1-one
CID 21472246
[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-[(2,6-dimethylphenoxy)methyl]phenyl]methanone
CID 19295139

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-[3-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropoxy]-3-phenylpropan-1-one?
The IUPAC name of 1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-[3-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropoxy]-3-phenylpropan-1-one (CID 142760328) is 1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-[3-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropoxy]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-[3-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropoxy]-3-phenylpropan-1-one?
The canonical SMILES for 1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-[3-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropoxy]-3-phenylpropan-1-one is O=C(CC(OC(CC(=O)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1)c1ccccc1)c1ccccc1)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-[3-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropoxy]-3-phenylpropan-1-one?
The InChIKey is ZHPXKEIINPTQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42Cl4N4O3/c41-33-13-11-29(23-35(33)43)27-45-15-19-47(20-16-45)39(49)25-37(31-7-3-1-4-8-31)51-38(32-9-5-2-6-10-32)26-40(50)48-21-17-46(18-22-48)28-30-12-14-34(42)36(44)24-30/h1-14,23-24,37-38H,15-22,25-28H2.
What are the key properties of 1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-[3-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropoxy]-3-phenylpropan-1-one?
1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-[3-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropoxy]-3-phenylpropan-1-one has a molecular weight of 768.61 g/mol, XLogP of 8.57, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-[3-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropoxy]-3-phenylpropan-1-one is sourced from PubChem (CID 142760328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).