N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-2-(4-nitrophenoxy)acetamide

C25H25ClN4O4 — CID 2943783

IUPACN-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-2-(4-nitrophenoxy)acetamide
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1
InChIInChI=1S/C25H25ClN4O4/c26-24-4-2-1-3-19(24)17-28-13-15-29(16-14-28)21-7-5-20(6-8-21)27-25(31)18-34-23-11-9-22(10-12-23)30(32)33/h1-12H,13-18H2,(H,27,31)
InChIKeyUIMYYQAJOIYKII-UHFFFAOYSA-N
MW480.95 g/mol
LogP4.59
Rot. Bonds8

About N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-2-(4-nitrophenoxy)acetamide

N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-2-(4-nitrophenoxy)acetamide (PubChem CID 2943783) has the molecular formula C25H25ClN4O4 and a molecular weight of 480.95 g/mol. Its IUPAC name is N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-2-(4-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-2-(4-nitrophenoxy)acetamide
PubChem CID2943783
Molecular FormulaC25H25ClN4O4
Molecular Weight480.95 g/mol
Exact Mass480.16
IUPAC NameN-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-2-(4-nitrophenoxy)acetamide
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1
InChIInChI=1S/C25H25ClN4O4/c26-24-4-2-1-3-19(24)17-28-13-15-29(16-14-28)21-7-5-20(6-8-21)27-25(31)18-34-23-11-9-22(10-12-23)30(32)33/h1-12H,13-18H2,(H,27,31)
InChIKeyUIMYYQAJOIYKII-UHFFFAOYSA-N
XLogP4.59
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.95
LogP ≤ 54.59
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

N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]-2-(4-nitrophenoxy)acetamide
CID 2959437
N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-2-(4-ethylphenoxy)acetamide
CID 17111924
2-(4-nitrophenoxy)-N-(4-nitrophenyl)acetamide
CID 4501442
2-(4-nitrophenoxy)-N-phenylacetamide
CID 923397
2-(4-nitrophenoxy)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 41437994
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(4-chloro-3-methylphenoxy)acetamide
CID 1289050
2-(4-chlorophenoxy)-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 822273
N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-3-methyl-4-nitrobenzamide
CID 17111905
2-methyl-N-[4-[[2-(4-nitrophenoxy)acetyl]amino]phenyl]propanamide
CID 1295054
N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-2-(2-chlorophenoxy)acetamide
CID 3910276
N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide
CID 2084128
1-[(2-chloro-5-nitrophenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2838664

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-2-(4-nitrophenoxy)acetamide?
The IUPAC name of N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-2-(4-nitrophenoxy)acetamide (CID 2943783) is N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-2-(4-nitrophenoxy)acetamide.
What is the SMILES notation for N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-2-(4-nitrophenoxy)acetamide?
The canonical SMILES for N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-2-(4-nitrophenoxy)acetamide is O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1.
What is the InChIKey of N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-2-(4-nitrophenoxy)acetamide?
The InChIKey is UIMYYQAJOIYKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O4/c26-24-4-2-1-3-19(24)17-28-13-15-29(16-14-28)21-7-5-20(6-8-21)27-25(31)18-34-23-11-9-22(10-12-23)30(32)33/h1-12H,13-18H2,(H,27,31).
What are the key properties of N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-2-(4-nitrophenoxy)acetamide?
N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-2-(4-nitrophenoxy)acetamide has a molecular weight of 480.95 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-2-(4-nitrophenoxy)acetamide is sourced from PubChem (CID 2943783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).