(2,6-dichlorophenyl)-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]methanone

C18H17Cl2N3O3 — CID 169448150

IUPAC(2,6-dichlorophenyl)-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]methanone
SMILESO=C(c1c(Cl)cccc1Cl)N1CCN(Cc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H17Cl2N3O3/c19-14-5-3-6-15(20)17(14)18(24)22-10-8-21(9-11-22)12-13-4-1-2-7-16(13)23(25)26/h1-7H,8-12H2
InChIKeyXFTUBUUYQUVGBJ-UHFFFAOYSA-N
MW394.26 g/mol
LogP3.86
Rot. Bonds4

About (2,6-dichlorophenyl)-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]methanone

(2,6-dichlorophenyl)-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]methanone (PubChem CID 169448150) has the molecular formula C18H17Cl2N3O3 and a molecular weight of 394.26 g/mol. Its IUPAC name is (2,6-dichlorophenyl)-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2,6-dichlorophenyl)-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]methanone
PubChem CID169448150
Molecular FormulaC18H17Cl2N3O3
Molecular Weight394.26 g/mol
Exact Mass393.06
IUPAC Name(2,6-dichlorophenyl)-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]methanone
SMILESO=C(c1c(Cl)cccc1Cl)N1CCN(Cc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H17Cl2N3O3/c19-14-5-3-6-15(20)17(14)18(24)22-10-8-21(9-11-22)12-13-4-1-2-7-16(13)23(25)26/h1-7H,8-12H2
InChIKeyXFTUBUUYQUVGBJ-UHFFFAOYSA-N
XLogP3.86
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.26
LogP ≤ 53.86
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-[(2-nitrophenyl)methyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 99247163
1-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid
CID 17366525
N-(3-chloro-4-methylphenyl)-4-[(2-nitrophenyl)methyl]piperazine-1-carboxamide
CID 71907716
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2-nitrophenyl)ethanone
CID 27799061
1-[(2-nitrophenyl)methyl]piperidine-4-carboxylic acid
CID 3450780
(4-chloro-3-nitrophenyl)-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19327502
methyl 4-[(2-nitrophenyl)methyl]piperazine-1-carbodithioate
CID 19388496
2-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 62822748
1-(4-chlorophenyl)-4-[(2-nitrophenyl)methyl]piperazine
CID 785844
4-methyl-1-[(2-nitrophenyl)methyl]piperidin-4-ol
CID 80702501
(4-benzylpiperazin-1-yl)-(2-nitrophenyl)methanone;hydrochloride
CID 171150760
[4-(bromomethyl)piperidin-1-yl]-(2-chloro-6-nitrophenyl)methanone
CID 80677438

Frequently Asked Questions

What is the IUPAC name of (2,6-dichlorophenyl)-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of (2,6-dichlorophenyl)-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]methanone (CID 169448150) is (2,6-dichlorophenyl)-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (2,6-dichlorophenyl)-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for (2,6-dichlorophenyl)-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]methanone is O=C(c1c(Cl)cccc1Cl)N1CCN(Cc2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of (2,6-dichlorophenyl)-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is XFTUBUUYQUVGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O3/c19-14-5-3-6-15(20)17(14)18(24)22-10-8-21(9-11-22)12-13-4-1-2-7-16(13)23(25)26/h1-7H,8-12H2.
What are the key properties of (2,6-dichlorophenyl)-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]methanone?
(2,6-dichlorophenyl)-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 394.26 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dichlorophenyl)-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 169448150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).