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

C32H48Cl2N4O — CID 44562400

IUPAC(2R)-1-[4-[2-(1-amino-3-methylbutyl)phenyl]piperazin-1-yl]-2-(dibutylamino)-3-(2,4-dichlorophenyl)propan-1-one
SMILESCCCCN(CCCC)[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2C(N)CC(C)C)CC1
InChIInChI=1S/C32H48Cl2N4O/c1-5-7-15-36(16-8-6-2)31(22-25-13-14-26(33)23-28(25)34)32(39)38-19-17-37(18-20-38)30-12-10-9-11-27(30)29(35)21-24(3)4/h9-14,23-24,29,31H,5-8,15-22,35H2,1-4H3/t29?,31-/m1/s1
InChIKeyOPHQDUAJESQKGI-ZGVDRVBQSA-N
MW575.67 g/mol
LogP7.20
Rot. Bonds14

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

(2R)-1-[4-[2-(1-amino-3-methylbutyl)phenyl]piperazin-1-yl]-2-(dibutylamino)-3-(2,4-dichlorophenyl)propan-1-one (PubChem CID 44562400) has the molecular formula C32H48Cl2N4O and a molecular weight of 575.67 g/mol. Its IUPAC name is (2R)-1-[4-[2-(1-amino-3-methylbutyl)phenyl]piperazin-1-yl]-2-(dibutylamino)-3-(2,4-dichlorophenyl)propan-1-one.

Molecular Properties

Compound Name(2R)-1-[4-[2-(1-amino-3-methylbutyl)phenyl]piperazin-1-yl]-2-(dibutylamino)-3-(2,4-dichlorophenyl)propan-1-one
PubChem CID44562400
Molecular FormulaC32H48Cl2N4O
Molecular Weight575.67 g/mol
Exact Mass574.32
IUPAC Name(2R)-1-[4-[2-(1-amino-3-methylbutyl)phenyl]piperazin-1-yl]-2-(dibutylamino)-3-(2,4-dichlorophenyl)propan-1-one
SMILESCCCCN(CCCC)[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2C(N)CC(C)C)CC1
InChIInChI=1S/C32H48Cl2N4O/c1-5-7-15-36(16-8-6-2)31(22-25-13-14-26(33)23-28(25)34)32(39)38-19-17-37(18-20-38)30-12-10-9-11-27(30)29(35)21-24(3)4/h9-14,23-24,29,31H,5-8,15-22,35H2,1-4H3/t29?,31-/m1/s1
InChIKeyOPHQDUAJESQKGI-ZGVDRVBQSA-N
XLogP7.20
TPSA52.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.67
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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
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
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
2-amino-1-[4-(2-chlorophenyl)piperazin-1-yl]hexan-1-one
CID 60853847
1-(5-chloro-2-piperidin-1-ylphenyl)-3-methylbutan-1-amine
CID 58625280
(2S)-2-amino-1-[4-(2-chlorophenyl)piperazin-1-yl]propan-1-one
CID 28933878
2-amino-3-(4-chlorophenyl)-1-[4-[2-[1-[cyclopropylmethyl(3-methylbutyl)amino]ethyl]phenyl]piperazin-1-yl]propan-1-one
CID 69141067
(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-fluoro-6-(2-methylpropyl)phenyl]piperazin-1-yl]-2-methylpropan-1-one
CID 143044279
2-amino-3-(2,4-dichlorophenyl)-1-[4-(3,4-dichlorophenyl)piperazin-1-yl]propan-1-one
CID 69184296
2-(2,4-dichlorophenyl)-1-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanone
CID 2437970
(1R)-1-(2-piperidin-1-ylphenyl)pentan-1-amine
CID 129363410

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[2-(1-amino-3-methylbutyl)phenyl]piperazin-1-yl]-2-(dibutylamino)-3-(2,4-dichlorophenyl)propan-1-one?
The IUPAC name of (2R)-1-[4-[2-(1-amino-3-methylbutyl)phenyl]piperazin-1-yl]-2-(dibutylamino)-3-(2,4-dichlorophenyl)propan-1-one (CID 44562400) is (2R)-1-[4-[2-(1-amino-3-methylbutyl)phenyl]piperazin-1-yl]-2-(dibutylamino)-3-(2,4-dichlorophenyl)propan-1-one.
What is the SMILES notation for (2R)-1-[4-[2-(1-amino-3-methylbutyl)phenyl]piperazin-1-yl]-2-(dibutylamino)-3-(2,4-dichlorophenyl)propan-1-one?
The canonical SMILES for (2R)-1-[4-[2-(1-amino-3-methylbutyl)phenyl]piperazin-1-yl]-2-(dibutylamino)-3-(2,4-dichlorophenyl)propan-1-one is CCCCN(CCCC)[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2C(N)CC(C)C)CC1.
What is the InChIKey of (2R)-1-[4-[2-(1-amino-3-methylbutyl)phenyl]piperazin-1-yl]-2-(dibutylamino)-3-(2,4-dichlorophenyl)propan-1-one?
The InChIKey is OPHQDUAJESQKGI-ZGVDRVBQSA-N. The full InChI is InChI=1S/C32H48Cl2N4O/c1-5-7-15-36(16-8-6-2)31(22-25-13-14-26(33)23-28(25)34)32(39)38-19-17-37(18-20-38)30-12-10-9-11-27(30)29(35)21-24(3)4/h9-14,23-24,29,31H,5-8,15-22,35H2,1-4H3/t29?,31-/m1/s1.
What are the key properties of (2R)-1-[4-[2-(1-amino-3-methylbutyl)phenyl]piperazin-1-yl]-2-(dibutylamino)-3-(2,4-dichlorophenyl)propan-1-one?
(2R)-1-[4-[2-(1-amino-3-methylbutyl)phenyl]piperazin-1-yl]-2-(dibutylamino)-3-(2,4-dichlorophenyl)propan-1-one has a molecular weight of 575.67 g/mol, XLogP of 7.20, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[2-(1-amino-3-methylbutyl)phenyl]piperazin-1-yl]-2-(dibutylamino)-3-(2,4-dichlorophenyl)propan-1-one is sourced from PubChem (CID 44562400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).