N-[1-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenoxyacetamide

C25H30ClN3O4 — CID 42708596

IUPACN-[1-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenoxyacetamide
SMILESCC(C)C(NC(=O)COc1ccccc1)C(=O)N1CCN(C(=O)c2ccccc2Cl)C(C)C1
InChIInChI=1S/C25H30ClN3O4/c1-17(2)23(27-22(30)16-33-19-9-5-4-6-10-19)25(32)28-13-14-29(18(3)15-28)24(31)20-11-7-8-12-21(20)26/h4-12,17-18,23H,13-16H2,1-3H3,(H,27,30)
InChIKeyUGYUMEXOAQBDIK-UHFFFAOYSA-N
MW471.99 g/mol
LogP3.23
Rot. Bonds7

About N-[1-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenoxyacetamide

N-[1-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenoxyacetamide (PubChem CID 42708596) has the molecular formula C25H30ClN3O4 and a molecular weight of 471.99 g/mol. Its IUPAC name is N-[1-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[1-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenoxyacetamide
PubChem CID42708596
Molecular FormulaC25H30ClN3O4
Molecular Weight471.99 g/mol
Exact Mass471.19
IUPAC NameN-[1-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenoxyacetamide
SMILESCC(C)C(NC(=O)COc1ccccc1)C(=O)N1CCN(C(=O)c2ccccc2Cl)C(C)C1
InChIInChI=1S/C25H30ClN3O4/c1-17(2)23(27-22(30)16-33-19-9-5-4-6-10-19)25(32)28-13-14-29(18(3)15-28)24(31)20-11-7-8-12-21(20)26/h4-12,17-18,23H,13-16H2,1-3H3,(H,27,30)
InChIKeyUGYUMEXOAQBDIK-UHFFFAOYSA-N
XLogP3.23
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.99
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 42708594
N-[1-[4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-2-phenoxyacetamide
CID 42708341
2-chloro-N-[3-methyl-1-oxo-1-[3-(phenoxymethyl)piperidin-1-yl]butan-2-yl]benzamide
CID 86971269
4-[2-[[2-(4-chlorophenoxy)acetyl]amino]-3-phenylpropanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide
CID 42707519
N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-2-(4-phenylmethoxyphenoxy)acetamide
CID 45286233
N-[3-methyl-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]-1-oxobutan-2-yl]-3-phenylpropanamide
CID 42706653
N-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 42706699
N-[(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenoxyacetamide
CID 9271077
N-[3-methyl-1-[3-methyl-4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]-1-oxobutan-2-yl]propanamide
CID 42708161
1-[3-methyl-2-[(2-phenoxyacetyl)amino]butanoyl]-N-pentylpiperidine-4-carboxamide
CID 55718088
2-methyl-4-[3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 4539298
N-[(2S)-3-methyl-1-[4-(2-nitrophenyl)piperazin-1-yl]-1-oxobutan-2-yl]-2-phenoxyacetamide
CID 29220848

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenoxyacetamide?
The IUPAC name of N-[1-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenoxyacetamide (CID 42708596) is N-[1-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenoxyacetamide.
What is the SMILES notation for N-[1-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenoxyacetamide?
The canonical SMILES for N-[1-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenoxyacetamide is CC(C)C(NC(=O)COc1ccccc1)C(=O)N1CCN(C(=O)c2ccccc2Cl)C(C)C1.
What is the InChIKey of N-[1-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenoxyacetamide?
The InChIKey is UGYUMEXOAQBDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O4/c1-17(2)23(27-22(30)16-33-19-9-5-4-6-10-19)25(32)28-13-14-29(18(3)15-28)24(31)20-11-7-8-12-21(20)26/h4-12,17-18,23H,13-16H2,1-3H3,(H,27,30).
What are the key properties of N-[1-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenoxyacetamide?
N-[1-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenoxyacetamide has a molecular weight of 471.99 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenoxyacetamide is sourced from PubChem (CID 42708596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).