N-[(1R)-1-(2-chlorophenyl)ethyl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide

C20H23ClN4O3 — CID 8590785

IUPACN-[(1R)-1-(2-chlorophenyl)ethyl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
SMILESC[C@@H](NC(=O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1Cl
InChIInChI=1S/C20H23ClN4O3/c1-15(18-4-2-3-5-19(18)21)22-20(26)14-23-10-12-24(13-11-23)16-6-8-17(9-7-16)25(27)28/h2-9,15H,10-14H2,1H3,(H,22,26)/t15-/m1/s1
InChIKeyXAPIJZRMZJNBQC-OAHLLOKOSA-N
MW402.88 g/mol
LogP3.25
Rot. Bonds6

About N-[(1R)-1-(2-chlorophenyl)ethyl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide

N-[(1R)-1-(2-chlorophenyl)ethyl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide (PubChem CID 8590785) has the molecular formula C20H23ClN4O3 and a molecular weight of 402.88 g/mol. Its IUPAC name is N-[(1R)-1-(2-chlorophenyl)ethyl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(2-chlorophenyl)ethyl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
PubChem CID8590785
Molecular FormulaC20H23ClN4O3
Molecular Weight402.88 g/mol
Exact Mass402.15
IUPAC NameN-[(1R)-1-(2-chlorophenyl)ethyl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
SMILESC[C@@H](NC(=O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1Cl
InChIInChI=1S/C20H23ClN4O3/c1-15(18-4-2-3-5-19(18)21)22-20(26)14-23-10-12-24(13-11-23)16-6-8-17(9-7-16)25(27)28/h2-9,15H,10-14H2,1H3,(H,22,26)/t15-/m1/s1
InChIKeyXAPIJZRMZJNBQC-OAHLLOKOSA-N
XLogP3.25
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1-naphthalen-2-ylethyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 46801213
N-[(1R)-1-(2-chlorophenyl)ethyl]-2-piperidin-1-ylacetamide
CID 8894573
N-[1-(2-chlorophenyl)ethyl]-2-[4-(3,3-dimethylbutyl)piperazin-1-yl]acetamide
CID 60537959
N-[(1R)-1-(2-chlorophenyl)ethyl]-2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetamide
CID 8703505
N-ethyl-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 36727936
2-[4-(1-aminoethyl)piperidin-1-yl]-N-[1-(2-chlorophenyl)ethyl]acetamide;hydrochloride
CID 119920519
2-[4-(4-chlorophenyl)piperazin-1-yl]-N-(1-phenylethyl)acetamide
CID 6464684
N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 25408858
N-butan-2-yl-2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]acetamide
CID 46571527
4-[4-[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]piperazin-1-yl]benzamide
CID 86969617
2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-N-(1-phenylethyl)acetamide
CID 22198819
N-[1-(2-chlorophenyl)ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 47051468

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2-chlorophenyl)ethyl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide?
The IUPAC name of N-[(1R)-1-(2-chlorophenyl)ethyl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide (CID 8590785) is N-[(1R)-1-(2-chlorophenyl)ethyl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-[(1R)-1-(2-chlorophenyl)ethyl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-[(1R)-1-(2-chlorophenyl)ethyl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide is C[C@@H](NC(=O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1Cl.
What is the InChIKey of N-[(1R)-1-(2-chlorophenyl)ethyl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide?
The InChIKey is XAPIJZRMZJNBQC-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H23ClN4O3/c1-15(18-4-2-3-5-19(18)21)22-20(26)14-23-10-12-24(13-11-23)16-6-8-17(9-7-16)25(27)28/h2-9,15H,10-14H2,1H3,(H,22,26)/t15-/m1/s1.
What are the key properties of N-[(1R)-1-(2-chlorophenyl)ethyl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide?
N-[(1R)-1-(2-chlorophenyl)ethyl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide has a molecular weight of 402.88 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2-chlorophenyl)ethyl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 8590785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).