3-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(1-hydroxybutyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide

C26H34Cl2N4O3 — CID 44562497

IUPAC3-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(1-hydroxybutyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide
SMILESCCCC(O)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CCN)CC1
InChIInChI=1S/C26H34Cl2N4O3/c1-2-5-24(33)20-6-3-4-7-23(20)31-12-14-32(15-13-31)26(35)22(30-25(34)10-11-29)16-18-8-9-19(27)17-21(18)28/h3-4,6-9,17,22,24,33H,2,5,10-16,29H2,1H3,(H,30,34)/t22-,24?/m1/s1
InChIKeyXYTMCNWJAKODFM-LETIRJCYSA-N
MW521.49 g/mol
LogP3.55
Rot. Bonds10

About 3-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(1-hydroxybutyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide

3-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(1-hydroxybutyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide (PubChem CID 44562497) has the molecular formula C26H34Cl2N4O3 and a molecular weight of 521.49 g/mol. Its IUPAC name is 3-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(1-hydroxybutyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide.

Molecular Properties

Compound Name3-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(1-hydroxybutyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide
PubChem CID44562497
Molecular FormulaC26H34Cl2N4O3
Molecular Weight521.49 g/mol
Exact Mass520.20
IUPAC Name3-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(1-hydroxybutyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide
SMILESCCCC(O)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CCN)CC1
InChIInChI=1S/C26H34Cl2N4O3/c1-2-5-24(33)20-6-3-4-7-23(20)31-12-14-32(15-13-31)26(35)22(30-25(34)10-11-29)16-18-8-9-19(27)17-21(18)28/h3-4,6-9,17,22,24,33H,2,5,10-16,29H2,1H3,(H,30,34)/t22-,24?/m1/s1
InChIKeyXYTMCNWJAKODFM-LETIRJCYSA-N
XLogP3.55
TPSA98.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.49
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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
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
(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
3-amino-N-[1-[4-[1-(aminomethyl)cyclohexyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]propanamide
CID 75011620
(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-[1-[4-[1-[(benzylamino)methyl]cyclohexyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]propanamide;N-[1-[4-[1-(aminomethyl)cyclohexyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]butanamide;propan-2-one
CID 159459350
3-amino-N-[3-(2,4-dichlorophenyl)-1-oxo-1-[4-[2-[[(2-phenylacetyl)amino]methyl]cyclohexyl]piperazin-1-yl]propan-2-yl]propanamide
CID 70028724
1-[4-(2-chlorophenyl)piperazin-1-yl]-2-methylpentan-1-one
CID 78782075
4-chloro-N-[(2R)-4-methyl-1-[4-(2-methylphenyl)piperazin-1-yl]-1-oxopentan-2-yl]benzamide
CID 9152960
(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[(1S)-1-hydroxyethyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 11341811
1-(3,4-dichlorophenyl)-N-[(2S)-3-(2,4-dichlorophenyl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]cyclopropane-1-carboxamide
CID 46893094
N-[3-(2,4-dichlorophenyl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide
CID 75229363

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(1-hydroxybutyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide?
The IUPAC name of 3-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(1-hydroxybutyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide (CID 44562497) is 3-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(1-hydroxybutyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide.
What is the SMILES notation for 3-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(1-hydroxybutyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide?
The canonical SMILES for 3-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(1-hydroxybutyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide is CCCC(O)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CCN)CC1.
What is the InChIKey of 3-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(1-hydroxybutyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide?
The InChIKey is XYTMCNWJAKODFM-LETIRJCYSA-N. The full InChI is InChI=1S/C26H34Cl2N4O3/c1-2-5-24(33)20-6-3-4-7-23(20)31-12-14-32(15-13-31)26(35)22(30-25(34)10-11-29)16-18-8-9-19(27)17-21(18)28/h3-4,6-9,17,22,24,33H,2,5,10-16,29H2,1H3,(H,30,34)/t22-,24?/m1/s1.
What are the key properties of 3-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(1-hydroxybutyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide?
3-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(1-hydroxybutyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide has a molecular weight of 521.49 g/mol, XLogP of 3.55, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(1-hydroxybutyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide is sourced from PubChem (CID 44562497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).