(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(1-hydroxy-3-methylbutyl)phenyl]piperazin-1-yl]-2-(propan-2-ylamino)propan-1-one

C27H37Cl2N3O2 — CID 44562362

IUPAC(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(1-hydroxy-3-methylbutyl)phenyl]piperazin-1-yl]-2-(propan-2-ylamino)propan-1-one
SMILESCC(C)CC(O)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(C)C)CC1
InChIInChI=1S/C27H37Cl2N3O2/c1-18(2)15-26(33)22-7-5-6-8-25(22)31-11-13-32(14-12-31)27(34)24(30-19(3)4)16-20-9-10-21(28)17-23(20)29/h5-10,17-19,24,26,30,33H,11-16H2,1-4H3/t24-,26?/m1/s1
InChIKeySVFWXPKDJMPRAO-RMVMEJTISA-N
MW506.52 g/mol
LogP5.33
Rot. Bonds9

About (2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(1-hydroxy-3-methylbutyl)phenyl]piperazin-1-yl]-2-(propan-2-ylamino)propan-1-one

(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(1-hydroxy-3-methylbutyl)phenyl]piperazin-1-yl]-2-(propan-2-ylamino)propan-1-one (PubChem CID 44562362) has the molecular formula C27H37Cl2N3O2 and a molecular weight of 506.52 g/mol. Its IUPAC name is (2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(1-hydroxy-3-methylbutyl)phenyl]piperazin-1-yl]-2-(propan-2-ylamino)propan-1-one.

Molecular Properties

Compound Name(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(1-hydroxy-3-methylbutyl)phenyl]piperazin-1-yl]-2-(propan-2-ylamino)propan-1-one
PubChem CID44562362
Molecular FormulaC27H37Cl2N3O2
Molecular Weight506.52 g/mol
Exact Mass505.23
IUPAC Name(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(1-hydroxy-3-methylbutyl)phenyl]piperazin-1-yl]-2-(propan-2-ylamino)propan-1-one
SMILESCC(C)CC(O)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(C)C)CC1
InChIInChI=1S/C27H37Cl2N3O2/c1-18(2)15-26(33)22-7-5-6-8-25(22)31-11-13-32(14-12-31)27(34)24(30-19(3)4)16-20-9-10-21(28)17-23(20)29/h5-10,17-19,24,26,30,33H,11-16H2,1-4H3/t24-,26?/m1/s1
InChIKeySVFWXPKDJMPRAO-RMVMEJTISA-N
XLogP5.33
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.52
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(1-hydroxy-3-methylbutyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)acetamide
CID 44562440
3-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(1-hydroxybutyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide
CID 44562497
(2R)-1-[4-[2-(1-amino-3-methylbutyl)phenyl]piperazin-1-yl]-2-(dibutylamino)-3-(2,4-dichlorophenyl)propan-1-one
CID 44562400
3-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-[1-hydroxy-2-(2-methoxyphenyl)ethyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide
CID 44562538
4-chloro-N-[(2R)-4-methyl-1-[4-(2-methylphenyl)piperazin-1-yl]-1-oxopentan-2-yl]benzamide
CID 9152960
(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-fluoro-6-(2-methylpropyl)phenyl]piperazin-1-yl]-2-methylpropan-1-one
CID 143044279
2-(2,4-dichlorophenyl)-1-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanone
CID 2437970
3-(2,4-dichlorophenyl)-2-methyl-1-[4-(methylamino)piperidin-1-yl]propan-1-one
CID 119563571
(2S)-2-amino-1-[4-(2-chlorophenyl)piperazin-1-yl]propan-1-one
CID 28933878
N-[(2,4-dichlorophenyl)methyl]-4-(2-fluorophenyl)piperazine-1-carboxamide
CID 4987887
2-amino-3-(2,4-dichlorophenyl)-1-[4-(3,4-dichlorophenyl)piperazin-1-yl]propan-1-one
CID 69184296
2,4-dichloro-N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 24665615

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(1-hydroxy-3-methylbutyl)phenyl]piperazin-1-yl]-2-(propan-2-ylamino)propan-1-one?
The IUPAC name of (2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(1-hydroxy-3-methylbutyl)phenyl]piperazin-1-yl]-2-(propan-2-ylamino)propan-1-one (CID 44562362) is (2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(1-hydroxy-3-methylbutyl)phenyl]piperazin-1-yl]-2-(propan-2-ylamino)propan-1-one.
What is the SMILES notation for (2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(1-hydroxy-3-methylbutyl)phenyl]piperazin-1-yl]-2-(propan-2-ylamino)propan-1-one?
The canonical SMILES for (2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(1-hydroxy-3-methylbutyl)phenyl]piperazin-1-yl]-2-(propan-2-ylamino)propan-1-one is CC(C)CC(O)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(C)C)CC1.
What is the InChIKey of (2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(1-hydroxy-3-methylbutyl)phenyl]piperazin-1-yl]-2-(propan-2-ylamino)propan-1-one?
The InChIKey is SVFWXPKDJMPRAO-RMVMEJTISA-N. The full InChI is InChI=1S/C27H37Cl2N3O2/c1-18(2)15-26(33)22-7-5-6-8-25(22)31-11-13-32(14-12-31)27(34)24(30-19(3)4)16-20-9-10-21(28)17-23(20)29/h5-10,17-19,24,26,30,33H,11-16H2,1-4H3/t24-,26?/m1/s1.
What are the key properties of (2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(1-hydroxy-3-methylbutyl)phenyl]piperazin-1-yl]-2-(propan-2-ylamino)propan-1-one?
(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(1-hydroxy-3-methylbutyl)phenyl]piperazin-1-yl]-2-(propan-2-ylamino)propan-1-one has a molecular weight of 506.52 g/mol, XLogP of 5.33, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(1-hydroxy-3-methylbutyl)phenyl]piperazin-1-yl]-2-(propan-2-ylamino)propan-1-one is sourced from PubChem (CID 44562362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).