4-(4-acetylpiperazin-1-yl)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-4-oxobutanamide

C18H23Cl2N3O3 — CID 9427010

IUPAC4-(4-acetylpiperazin-1-yl)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-4-oxobutanamide
SMILESCC(=O)N1CCN(C(=O)CCC(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C18H23Cl2N3O3/c1-12(15-4-3-14(19)11-16(15)20)21-17(25)5-6-18(26)23-9-7-22(8-10-23)13(2)24/h3-4,11-12H,5-10H2,1-2H3,(H,21,25)/t12-/m0/s1
InChIKeyAJLQNNATPGCLQH-LBPRGKRZSA-N
MW400.31 g/mol
LogP2.64
Rot. Bonds5

About 4-(4-acetylpiperazin-1-yl)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-4-oxobutanamide

4-(4-acetylpiperazin-1-yl)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-4-oxobutanamide (PubChem CID 9427010) has the molecular formula C18H23Cl2N3O3 and a molecular weight of 400.31 g/mol. Its IUPAC name is 4-(4-acetylpiperazin-1-yl)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-(4-acetylpiperazin-1-yl)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-4-oxobutanamide
PubChem CID9427010
Molecular FormulaC18H23Cl2N3O3
Molecular Weight400.31 g/mol
Exact Mass399.11
IUPAC Name4-(4-acetylpiperazin-1-yl)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-4-oxobutanamide
SMILESCC(=O)N1CCN(C(=O)CCC(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C18H23Cl2N3O3/c1-12(15-4-3-14(19)11-16(15)20)21-17(25)5-6-18(26)23-9-7-22(8-10-23)13(2)24/h3-4,11-12H,5-10H2,1-2H3,(H,21,25)/t12-/m0/s1
InChIKeyAJLQNNATPGCLQH-LBPRGKRZSA-N
XLogP2.64
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.31
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-acetylpiperazin-1-yl)-N-[(1S)-1-(3-chlorophenyl)ethyl]-4-oxobutanamide
CID 9181207
N'-[(1R)-1-(2,4-dichlorophenyl)ethyl]-N-[(1S)-1-phenylethyl]butanediamide
CID 97088982
N'-[(1S)-1-(2,4-dichlorophenyl)ethyl]-N-[(1R)-1-phenylethyl]butanediamide
CID 97088981
N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-piperidin-1-ylacetamide
CID 8894515
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-piperidin-1-ylacetamide
CID 8894518
2-acetamido-N-[1-(2,4-dichlorophenyl)ethyl]propanamide
CID 78772971
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylbutanamide
CID 51968542
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-phenylpropanamide
CID 9441522
2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]acetamide
CID 30725870
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carboxamide
CID 51928393
N-[1-(2,4-dichlorophenyl)ethyl]-2-piperazin-1-ylpropanamide
CID 43130681
(2S)-2-chloro-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]propanamide
CID 2118112

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylpiperazin-1-yl)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-4-oxobutanamide?
The IUPAC name of 4-(4-acetylpiperazin-1-yl)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-4-oxobutanamide (CID 9427010) is 4-(4-acetylpiperazin-1-yl)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-4-oxobutanamide.
What is the SMILES notation for 4-(4-acetylpiperazin-1-yl)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-4-oxobutanamide?
The canonical SMILES for 4-(4-acetylpiperazin-1-yl)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-4-oxobutanamide is CC(=O)N1CCN(C(=O)CCC(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of 4-(4-acetylpiperazin-1-yl)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-4-oxobutanamide?
The InChIKey is AJLQNNATPGCLQH-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H23Cl2N3O3/c1-12(15-4-3-14(19)11-16(15)20)21-17(25)5-6-18(26)23-9-7-22(8-10-23)13(2)24/h3-4,11-12H,5-10H2,1-2H3,(H,21,25)/t12-/m0/s1.
What are the key properties of 4-(4-acetylpiperazin-1-yl)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-4-oxobutanamide?
4-(4-acetylpiperazin-1-yl)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-4-oxobutanamide has a molecular weight of 400.31 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylpiperazin-1-yl)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-4-oxobutanamide is sourced from PubChem (CID 9427010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).