1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2-nitrophenyl)ethanone

C19H20ClN3O3 — CID 27799061

IUPAC1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2-nitrophenyl)ethanone
SMILESO=C(Cc1ccccc1[N+](=O)[O-])N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H20ClN3O3/c20-17-7-5-15(6-8-17)14-21-9-11-22(12-10-21)19(24)13-16-3-1-2-4-18(16)23(25)26/h1-8H,9-14H2
InChIKeyWEQUOUHRQUVBHZ-UHFFFAOYSA-N
MW373.84 g/mol
LogP3.14
Rot. Bonds5

About 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2-nitrophenyl)ethanone

1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2-nitrophenyl)ethanone (PubChem CID 27799061) has the molecular formula C19H20ClN3O3 and a molecular weight of 373.84 g/mol. Its IUPAC name is 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2-nitrophenyl)ethanone
PubChem CID27799061
Molecular FormulaC19H20ClN3O3
Molecular Weight373.84 g/mol
Exact Mass373.12
IUPAC Name1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2-nitrophenyl)ethanone
SMILESO=C(Cc1ccccc1[N+](=O)[O-])N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H20ClN3O3/c20-17-7-5-15(6-8-17)14-21-9-11-22(12-10-21)19(24)13-16-3-1-2-4-18(16)23(25)26/h1-8H,9-14H2
InChIKeyWEQUOUHRQUVBHZ-UHFFFAOYSA-N
XLogP3.14
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone
CID 2971175
1-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid
CID 17366525
1-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 99247163
1-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone
CID 33135870
1-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-2-phenylethanone
CID 874059
2-(2-nitrophenyl)-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 30463157
1-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(2-nitrophenyl)ethanone
CID 26870152
2-(4-chlorophenyl)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 113074065
1-(4-chlorophenyl)-4-[(2-nitrophenyl)methyl]piperazine
CID 785844
1-(4-methylsulfonylpiperazin-1-yl)-2-(2-nitrophenyl)ethanone
CID 51252135
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-hydroxyphenyl)ethanone
CID 78806252
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 26756582

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2-nitrophenyl)ethanone?
The IUPAC name of 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2-nitrophenyl)ethanone (CID 27799061) is 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2-nitrophenyl)ethanone.
What is the SMILES notation for 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2-nitrophenyl)ethanone?
The canonical SMILES for 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2-nitrophenyl)ethanone is O=C(Cc1ccccc1[N+](=O)[O-])N1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2-nitrophenyl)ethanone?
The InChIKey is WEQUOUHRQUVBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O3/c20-17-7-5-15(6-8-17)14-21-9-11-22(12-10-21)19(24)13-16-3-1-2-4-18(16)23(25)26/h1-8H,9-14H2.
What are the key properties of 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2-nitrophenyl)ethanone?
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2-nitrophenyl)ethanone has a molecular weight of 373.84 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2-nitrophenyl)ethanone is sourced from PubChem (CID 27799061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).