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

C20H23ClN4O4 — CID 133418133

IUPACN-(4-chlorophenyl)-2-[4-[2-(methoxymethyl)-4-nitrophenyl]piperazin-1-yl]acetamide
SMILESCOCc1cc([N+](=O)[O-])ccc1N1CCN(CC(=O)Nc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H23ClN4O4/c1-29-14-15-12-18(25(27)28)6-7-19(15)24-10-8-23(9-11-24)13-20(26)22-17-4-2-16(21)3-5-17/h2-7,12H,8-11,13-14H2,1H3,(H,22,26)
InChIKeyKKHNZSODIDAXLM-UHFFFAOYSA-N
MW418.88 g/mol
LogP3.16
Rot. Bonds7

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

N-(4-chlorophenyl)-2-[4-[2-(methoxymethyl)-4-nitrophenyl]piperazin-1-yl]acetamide (PubChem CID 133418133) has the molecular formula C20H23ClN4O4 and a molecular weight of 418.88 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[4-[2-(methoxymethyl)-4-nitrophenyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[4-[2-(methoxymethyl)-4-nitrophenyl]piperazin-1-yl]acetamide
PubChem CID133418133
Molecular FormulaC20H23ClN4O4
Molecular Weight418.88 g/mol
Exact Mass418.14
IUPAC NameN-(4-chlorophenyl)-2-[4-[2-(methoxymethyl)-4-nitrophenyl]piperazin-1-yl]acetamide
SMILESCOCc1cc([N+](=O)[O-])ccc1N1CCN(CC(=O)Nc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H23ClN4O4/c1-29-14-15-12-18(25(27)28)6-7-19(15)24-10-8-23(9-11-24)13-20(26)22-17-4-2-16(21)3-5-17/h2-7,12H,8-11,13-14H2,1H3,(H,22,26)
InChIKeyKKHNZSODIDAXLM-UHFFFAOYSA-N
XLogP3.16
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(4-nitrophenyl)acetamide
CID 8530335
2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide
CID 8591338
2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-N-(4-nitrophenyl)acetamide
CID 22198786
2-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-(4-nitrophenyl)acetamide
CID 8703723
2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(4-nitrophenyl)acetamide
CID 29156941
N-(3,4-difluorophenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 8590859
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)acetamide
CID 4857549
N-butan-2-yl-2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]acetamide
CID 46571527
2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(4-methylphenyl)acetamide
CID 8591262
N-(2-chloro-4-nitrophenyl)-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide
CID 27207371
tert-butyl 4-[2-(methoxymethyl)-4-nitrophenyl]-2-methylpiperazine-1-carboxylate
CID 118164550
2-(azocan-1-yl)-N-(4-nitrophenyl)acetamide
CID 8583783

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[4-[2-(methoxymethyl)-4-nitrophenyl]piperazin-1-yl]acetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[4-[2-(methoxymethyl)-4-nitrophenyl]piperazin-1-yl]acetamide (CID 133418133) is N-(4-chlorophenyl)-2-[4-[2-(methoxymethyl)-4-nitrophenyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[4-[2-(methoxymethyl)-4-nitrophenyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[4-[2-(methoxymethyl)-4-nitrophenyl]piperazin-1-yl]acetamide is COCc1cc([N+](=O)[O-])ccc1N1CCN(CC(=O)Nc2ccc(Cl)cc2)CC1.
What is the InChIKey of N-(4-chlorophenyl)-2-[4-[2-(methoxymethyl)-4-nitrophenyl]piperazin-1-yl]acetamide?
The InChIKey is KKHNZSODIDAXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O4/c1-29-14-15-12-18(25(27)28)6-7-19(15)24-10-8-23(9-11-24)13-20(26)22-17-4-2-16(21)3-5-17/h2-7,12H,8-11,13-14H2,1H3,(H,22,26).
What are the key properties of N-(4-chlorophenyl)-2-[4-[2-(methoxymethyl)-4-nitrophenyl]piperazin-1-yl]acetamide?
N-(4-chlorophenyl)-2-[4-[2-(methoxymethyl)-4-nitrophenyl]piperazin-1-yl]acetamide has a molecular weight of 418.88 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[4-[2-(methoxymethyl)-4-nitrophenyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 133418133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).