[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone

C20H22ClN3O3 — CID 46579613

IUPAC[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
SMILESCc1c(C(=O)N2CCN(C(C)c3ccccc3Cl)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C20H22ClN3O3/c1-14-16(7-5-9-19(14)24(26)27)20(25)23-12-10-22(11-13-23)15(2)17-6-3-4-8-18(17)21/h3-9,15H,10-13H2,1-2H3
InChIKeyGURGBXYLCGRIOM-UHFFFAOYSA-N
MW387.87 g/mol
LogP4.08
Rot. Bonds4

About [4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone

[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone (PubChem CID 46579613) has the molecular formula C20H22ClN3O3 and a molecular weight of 387.87 g/mol. Its IUPAC name is [4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
PubChem CID46579613
Molecular FormulaC20H22ClN3O3
Molecular Weight387.87 g/mol
Exact Mass387.13
IUPAC Name[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
SMILESCc1c(C(=O)N2CCN(C(C)c3ccccc3Cl)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C20H22ClN3O3/c1-14-16(7-5-9-19(14)24(26)27)20(25)23-12-10-22(11-13-23)15(2)17-6-3-4-8-18(17)21/h3-9,15H,10-13H2,1-2H3
InChIKeyGURGBXYLCGRIOM-UHFFFAOYSA-N
XLogP4.08
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 54.08
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-chloro-2-nitrophenyl)-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]methanone
CID 46579760
(2-chlorophenyl)-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]methanone
CID 55362493
[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 1291075
[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 78849846
[4-[(1R)-1-(2-chlorophenyl)ethyl]piperazin-1-yl]-(2-methyl-1H-imidazol-5-yl)methanone
CID 95619699
[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-(2-methyl-1H-imidazol-5-yl)methanone
CID 56786100
2-amino-1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-2-methylpropan-1-one
CID 119852079
[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 31058739
8-(2-methyl-3-nitrobenzoyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110494068
2-[1-(2-methyl-3-nitrobenzoyl)azetidin-3-yl]propanoic acid
CID 116680816
[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-(furan-3-yl)methanone
CID 46579668
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 7809130

Frequently Asked Questions

What is the IUPAC name of [4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone?
The IUPAC name of [4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone (CID 46579613) is [4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone.
What is the SMILES notation for [4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone?
The canonical SMILES for [4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone is Cc1c(C(=O)N2CCN(C(C)c3ccccc3Cl)CC2)cccc1[N+](=O)[O-].
What is the InChIKey of [4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone?
The InChIKey is GURGBXYLCGRIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3/c1-14-16(7-5-9-19(14)24(26)27)20(25)23-12-10-22(11-13-23)15(2)17-6-3-4-8-18(17)21/h3-9,15H,10-13H2,1-2H3.
What are the key properties of [4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone?
[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone has a molecular weight of 387.87 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone is sourced from PubChem (CID 46579613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).