N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(1-hydroxy-3-methylbutyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(dimethylamino)acetamide

C28H38Cl2N4O3 — CID 25211670

IUPACN-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(1-hydroxy-3-methylbutyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(dimethylamino)acetamide
SMILESCC(C)CC(O)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CN(C)C)CC1
InChIInChI=1S/C28H38Cl2N4O3/c1-19(2)15-26(35)22-7-5-6-8-25(22)33-11-13-34(14-12-33)28(37)24(31-27(36)18-32(3)4)16-20-9-10-21(29)17-23(20)30/h5-10,17,19,24,26,35H,11-16,18H2,1-4H3,(H,31,36)/t24-,26?/m1/s1
InChIKeyADIWESTUTGHTPP-RMVMEJTISA-N
MW549.54 g/mol
LogP4.01
Rot. Bonds10

About N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(1-hydroxy-3-methylbutyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(dimethylamino)acetamide

N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(1-hydroxy-3-methylbutyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(dimethylamino)acetamide (PubChem CID 25211670) has the molecular formula C28H38Cl2N4O3 and a molecular weight of 549.54 g/mol. Its IUPAC name is N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(1-hydroxy-3-methylbutyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(dimethylamino)acetamide.

Molecular Properties

Compound NameN-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(1-hydroxy-3-methylbutyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(dimethylamino)acetamide
PubChem CID25211670
Molecular FormulaC28H38Cl2N4O3
Molecular Weight549.54 g/mol
Exact Mass548.23
IUPAC NameN-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(1-hydroxy-3-methylbutyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(dimethylamino)acetamide
SMILESCC(C)CC(O)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CN(C)C)CC1
InChIInChI=1S/C28H38Cl2N4O3/c1-19(2)15-26(35)22-7-5-6-8-25(22)33-11-13-34(14-12-33)28(37)24(31-27(36)18-32(3)4)16-20-9-10-21(29)17-23(20)30/h5-10,17,19,24,26,35H,11-16,18H2,1-4H3,(H,31,36)/t24-,26?/m1/s1
InChIKeyADIWESTUTGHTPP-RMVMEJTISA-N
XLogP4.01
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.54
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(1-hydroxy-3-methylbutyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(dimethylamino)acetamide?
The IUPAC name of N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(1-hydroxy-3-methylbutyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(dimethylamino)acetamide (CID 25211670) is N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(1-hydroxy-3-methylbutyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(dimethylamino)acetamide.
What is the SMILES notation for N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(1-hydroxy-3-methylbutyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(dimethylamino)acetamide?
The canonical SMILES for N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(1-hydroxy-3-methylbutyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(dimethylamino)acetamide is CC(C)CC(O)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CN(C)C)CC1.
What is the InChIKey of N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(1-hydroxy-3-methylbutyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(dimethylamino)acetamide?
The InChIKey is ADIWESTUTGHTPP-RMVMEJTISA-N. The full InChI is InChI=1S/C28H38Cl2N4O3/c1-19(2)15-26(35)22-7-5-6-8-25(22)33-11-13-34(14-12-33)28(37)24(31-27(36)18-32(3)4)16-20-9-10-21(29)17-23(20)30/h5-10,17,19,24,26,35H,11-16,18H2,1-4H3,(H,31,36)/t24-,26?/m1/s1.
What are the key properties of N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(1-hydroxy-3-methylbutyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(dimethylamino)acetamide?
N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(1-hydroxy-3-methylbutyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(dimethylamino)acetamide has a molecular weight of 549.54 g/mol, XLogP of 4.01, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(1-hydroxy-3-methylbutyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(dimethylamino)acetamide is sourced from PubChem (CID 25211670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).