(4-chloro-2-nitrophenyl)-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]methanone

C19H19Cl2N3O3 — CID 46579760

IUPAC(4-chloro-2-nitrophenyl)-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]methanone
SMILESCC(c1ccccc1Cl)N1CCN(C(=O)c2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H19Cl2N3O3/c1-13(15-4-2-3-5-17(15)21)22-8-10-23(11-9-22)19(25)16-7-6-14(20)12-18(16)24(26)27/h2-7,12-13H,8-11H2,1H3
InChIKeyYSPJFGCUPGPRBO-UHFFFAOYSA-N
MW408.29 g/mol
LogP4.42
Rot. Bonds4

About (4-chloro-2-nitrophenyl)-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]methanone

(4-chloro-2-nitrophenyl)-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]methanone (PubChem CID 46579760) has the molecular formula C19H19Cl2N3O3 and a molecular weight of 408.29 g/mol. Its IUPAC name is (4-chloro-2-nitrophenyl)-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-2-nitrophenyl)-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]methanone
PubChem CID46579760
Molecular FormulaC19H19Cl2N3O3
Molecular Weight408.29 g/mol
Exact Mass407.08
IUPAC Name(4-chloro-2-nitrophenyl)-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]methanone
SMILESCC(c1ccccc1Cl)N1CCN(C(=O)c2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H19Cl2N3O3/c1-13(15-4-2-3-5-17(15)21)22-8-10-23(11-9-22)19(25)16-7-6-14(20)12-18(16)24(26)27/h2-7,12-13H,8-11H2,1H3
InChIKeyYSPJFGCUPGPRBO-UHFFFAOYSA-N
XLogP4.42
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.29
LogP ≤ 54.42
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

[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 46579613
(2-chlorophenyl)-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]methanone
CID 55362493
(4-chloro-2-nitrophenyl)-piperidin-1-ylmethanone
CID 874551
(4-chloro-2-nitrophenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119400657
[4-(1-aminoethyl)piperidin-1-yl]-(4-chloro-2-nitrophenyl)methanone;hydrochloride
CID 119517342
(4-chloro-2-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 43391684
(4-chloro-2-nitrophenyl)-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methanone
CID 27562395
(4-chloro-2-nitrophenyl)-[4-(dimethylamino)piperidin-1-yl]methanone
CID 60579796
(4-chloro-2-nitrophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 1345074
2-[1-(4-chloro-2-nitrobenzoyl)azetidin-3-yl]propanoic acid
CID 116681149
[4-(4-chloro-2-nitrobenzoyl)piperazin-1-yl]-(furan-3-yl)methanone
CID 32530577
(4-chloro-2-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106671006

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-nitrophenyl)-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]methanone?
The IUPAC name of (4-chloro-2-nitrophenyl)-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]methanone (CID 46579760) is (4-chloro-2-nitrophenyl)-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-chloro-2-nitrophenyl)-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]methanone?
The canonical SMILES for (4-chloro-2-nitrophenyl)-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]methanone is CC(c1ccccc1Cl)N1CCN(C(=O)c2ccc(Cl)cc2[N+](=O)[O-])CC1.
What is the InChIKey of (4-chloro-2-nitrophenyl)-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]methanone?
The InChIKey is YSPJFGCUPGPRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N3O3/c1-13(15-4-2-3-5-17(15)21)22-8-10-23(11-9-22)19(25)16-7-6-14(20)12-18(16)24(26)27/h2-7,12-13H,8-11H2,1H3.
What are the key properties of (4-chloro-2-nitrophenyl)-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]methanone?
(4-chloro-2-nitrophenyl)-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]methanone has a molecular weight of 408.29 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-nitrophenyl)-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 46579760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).