2-[4-[4-(4-chlorophenyl)-2-[[2-(2,3-dihydro-1H-isoindol-1-yl)acetyl]amino]butanoyl]piperazin-1-yl]-3-cyclohexyl-N,N-diethylpropanamide;dihydrochloride

C37H54Cl3N5O3 — CID 69432680

IUPAC2-[4-[4-(4-chlorophenyl)-2-[[2-(2,3-dihydro-1H-isoindol-1-yl)acetyl]amino]butanoyl]piperazin-1-yl]-3-cyclohexyl-N,N-diethylpropanamide;dihydrochloride
SMILESCCN(CC)C(=O)C(CC1CCCCC1)N1CCN(C(=O)C(CCc2ccc(Cl)cc2)NC(=O)CC2NCc3ccccc32)CC1.Cl.Cl
InChIInChI=1S/C37H52ClN5O3.2ClH/c1-3-41(4-2)37(46)34(24-28-10-6-5-7-11-28)42-20-22-43(23-21-42)36(45)32(19-16-27-14-17-30(38)18-15-27)40-35(44)25-33-31-13-9-8-12-29(31)26-39-33;;/h8-9,12-15,17-18,28,32-34,39H,3-7,10-11,16,19-26H2,1-2H3,(H,40,44);2*1H
InChIKeyKHXSFPGXCWFOQL-UHFFFAOYSA-N
MW723.23 g/mol
LogP6.19
Rot. Bonds13

About 2-[4-[4-(4-chlorophenyl)-2-[[2-(2,3-dihydro-1H-isoindol-1-yl)acetyl]amino]butanoyl]piperazin-1-yl]-3-cyclohexyl-N,N-diethylpropanamide;dihydrochloride

2-[4-[4-(4-chlorophenyl)-2-[[2-(2,3-dihydro-1H-isoindol-1-yl)acetyl]amino]butanoyl]piperazin-1-yl]-3-cyclohexyl-N,N-diethylpropanamide;dihydrochloride (PubChem CID 69432680) has the molecular formula C37H54Cl3N5O3 and a molecular weight of 723.23 g/mol. Its IUPAC name is 2-[4-[4-(4-chlorophenyl)-2-[[2-(2,3-dihydro-1H-isoindol-1-yl)acetyl]amino]butanoyl]piperazin-1-yl]-3-cyclohexyl-N,N-diethylpropanamide;dihydrochloride.

Molecular Properties

Compound Name2-[4-[4-(4-chlorophenyl)-2-[[2-(2,3-dihydro-1H-isoindol-1-yl)acetyl]amino]butanoyl]piperazin-1-yl]-3-cyclohexyl-N,N-diethylpropanamide;dihydrochloride
PubChem CID69432680
Molecular FormulaC37H54Cl3N5O3
Molecular Weight723.23 g/mol
Exact Mass721.33
IUPAC Name2-[4-[4-(4-chlorophenyl)-2-[[2-(2,3-dihydro-1H-isoindol-1-yl)acetyl]amino]butanoyl]piperazin-1-yl]-3-cyclohexyl-N,N-diethylpropanamide;dihydrochloride
SMILESCCN(CC)C(=O)C(CC1CCCCC1)N1CCN(C(=O)C(CCc2ccc(Cl)cc2)NC(=O)CC2NCc3ccccc32)CC1.Cl.Cl
InChIInChI=1S/C37H52ClN5O3.2ClH/c1-3-41(4-2)37(46)34(24-28-10-6-5-7-11-28)42-20-22-43(23-21-42)36(45)32(19-16-27-14-17-30(38)18-15-27)40-35(44)25-33-31-13-9-8-12-29(31)26-39-33;;/h8-9,12-15,17-18,28,32-34,39H,3-7,10-11,16,19-26H2,1-2H3,(H,40,44);2*1H
InChIKeyKHXSFPGXCWFOQL-UHFFFAOYSA-N
XLogP6.19
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.23
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[4-(4-chlorophenyl)-2-[[2-(2,3-dihydro-1H-isoindol-1-yl)acetyl]amino]butanoyl]piperazin-1-yl]-3-cyclohexyl-N,N-diethylpropanamide;dihydrochloride with MolForge

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Related Compounds

N-[1-[4-(1-cyclohexylpropan-2-yl)piperazin-1-yl]-3-(4-methylphenyl)-1-oxopropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide
CID 142156738
N-[3-(4-chlorophenyl)-1-[4-[1-[ethyl(propyl)amino]butan-2-yl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide
CID 142157055
N-[3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-(methanesulfonamido)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide
CID 69429957
N-[3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-(2,5-dioxopyrrolidin-1-yl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide;dihydrochloride
CID 69431831
N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-(2-oxopyrrolidin-1-yl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide
CID 58786402
N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide
CID 10232787
N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-[ethyl(methylsulfonyl)amino]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide;bis(2,2,2-trifluoroacetaldehyde)
CID 158735406
N-[3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(3R)-piperidin-3-yl]oxyphenyl]piperazin-1-yl]propan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide;trihydrochloride
CID 162312050
N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-methyl-4-(2-methylpropyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide
CID 24886260
(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-(diethylamino)-3-methyl-1-oxobutan-2-yl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 58786554
N-[3-(4-chlorophenyl)-1-[4-(1-cyclopentylethyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;N-ethyl-N-methylethanamine
CID 142156931
N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-(2-chlorophenyl)-2-(diethylamino)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide
CID 58786477

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-chlorophenyl)-2-[[2-(2,3-dihydro-1H-isoindol-1-yl)acetyl]amino]butanoyl]piperazin-1-yl]-3-cyclohexyl-N,N-diethylpropanamide;dihydrochloride?
The IUPAC name of 2-[4-[4-(4-chlorophenyl)-2-[[2-(2,3-dihydro-1H-isoindol-1-yl)acetyl]amino]butanoyl]piperazin-1-yl]-3-cyclohexyl-N,N-diethylpropanamide;dihydrochloride (CID 69432680) is 2-[4-[4-(4-chlorophenyl)-2-[[2-(2,3-dihydro-1H-isoindol-1-yl)acetyl]amino]butanoyl]piperazin-1-yl]-3-cyclohexyl-N,N-diethylpropanamide;dihydrochloride.
What is the SMILES notation for 2-[4-[4-(4-chlorophenyl)-2-[[2-(2,3-dihydro-1H-isoindol-1-yl)acetyl]amino]butanoyl]piperazin-1-yl]-3-cyclohexyl-N,N-diethylpropanamide;dihydrochloride?
The canonical SMILES for 2-[4-[4-(4-chlorophenyl)-2-[[2-(2,3-dihydro-1H-isoindol-1-yl)acetyl]amino]butanoyl]piperazin-1-yl]-3-cyclohexyl-N,N-diethylpropanamide;dihydrochloride is CCN(CC)C(=O)C(CC1CCCCC1)N1CCN(C(=O)C(CCc2ccc(Cl)cc2)NC(=O)CC2NCc3ccccc32)CC1.Cl.Cl.
What is the InChIKey of 2-[4-[4-(4-chlorophenyl)-2-[[2-(2,3-dihydro-1H-isoindol-1-yl)acetyl]amino]butanoyl]piperazin-1-yl]-3-cyclohexyl-N,N-diethylpropanamide;dihydrochloride?
The InChIKey is KHXSFPGXCWFOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52ClN5O3.2ClH/c1-3-41(4-2)37(46)34(24-28-10-6-5-7-11-28)42-20-22-43(23-21-42)36(45)32(19-16-27-14-17-30(38)18-15-27)40-35(44)25-33-31-13-9-8-12-29(31)26-39-33;;/h8-9,12-15,17-18,28,32-34,39H,3-7,10-11,16,19-26H2,1-2H3,(H,40,44);2*1H.
What are the key properties of 2-[4-[4-(4-chlorophenyl)-2-[[2-(2,3-dihydro-1H-isoindol-1-yl)acetyl]amino]butanoyl]piperazin-1-yl]-3-cyclohexyl-N,N-diethylpropanamide;dihydrochloride?
2-[4-[4-(4-chlorophenyl)-2-[[2-(2,3-dihydro-1H-isoindol-1-yl)acetyl]amino]butanoyl]piperazin-1-yl]-3-cyclohexyl-N,N-diethylpropanamide;dihydrochloride has a molecular weight of 723.23 g/mol, XLogP of 6.19, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-chlorophenyl)-2-[[2-(2,3-dihydro-1H-isoindol-1-yl)acetyl]amino]butanoyl]piperazin-1-yl]-3-cyclohexyl-N,N-diethylpropanamide;dihydrochloride is sourced from PubChem (CID 69432680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).