[4-(4-chloro-2-nitrophenoxy)phenyl]-(4-methylpiperidin-1-yl)methanone

C19H19ClN2O4 — CID 26761253

IUPAC[4-(4-chloro-2-nitrophenoxy)phenyl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2ccc(Oc3ccc(Cl)cc3[N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H19ClN2O4/c1-13-8-10-21(11-9-13)19(23)14-2-5-16(6-3-14)26-18-7-4-15(20)12-17(18)22(24)25/h2-7,12-13H,8-11H2,1H3
InChIKeyATZSSGVIMAHSHF-UHFFFAOYSA-N
MW374.82 g/mol
LogP4.91
Rot. Bonds4

About [4-(4-chloro-2-nitrophenoxy)phenyl]-(4-methylpiperidin-1-yl)methanone

[4-(4-chloro-2-nitrophenoxy)phenyl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 26761253) has the molecular formula C19H19ClN2O4 and a molecular weight of 374.82 g/mol. Its IUPAC name is [4-(4-chloro-2-nitrophenoxy)phenyl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-(4-chloro-2-nitrophenoxy)phenyl]-(4-methylpiperidin-1-yl)methanone
PubChem CID26761253
Molecular FormulaC19H19ClN2O4
Molecular Weight374.82 g/mol
Exact Mass374.10
IUPAC Name[4-(4-chloro-2-nitrophenoxy)phenyl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2ccc(Oc3ccc(Cl)cc3[N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H19ClN2O4/c1-13-8-10-21(11-9-13)19(23)14-2-5-16(6-3-14)26-18-7-4-15(20)12-17(18)22(24)25/h2-7,12-13H,8-11H2,1H3
InChIKeyATZSSGVIMAHSHF-UHFFFAOYSA-N
XLogP4.91
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.82
LogP ≤ 54.91
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-chloro-2-nitrophenoxy)benzoyl]piperidin-4-yl]-phenylmethanone
CID 26081198
[4-(4-chloro-2-nitrophenoxy)phenyl]-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119579485
[4-(4-chlorophenoxy)-3-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 2743488
[4-(4-chloro-2-nitrophenoxy)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119651110
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate
CID 42971500
[2-(aminomethyl)piperidin-1-yl]-[4-(4-chloro-2-nitrophenoxy)phenyl]methanone;hydrochloride
CID 119468687
4-(4-chloro-2-nitrophenoxy)benzamide
CID 9108833
1-[4-[4-(4-chloro-2-nitrophenoxy)phenyl]piperazin-1-yl]ethanone
CID 9112357
4-(4-chloro-2-nitrophenoxy)-N-methyl-N-pyrrolidin-3-ylbenzamide
CID 119553316
(5-chloro-2-nitrophenyl)-(4-methylazepan-1-yl)methanone
CID 62045948
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(4-chloro-2-nitrophenoxy)benzoate
CID 8527801
[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-piperidin-1-ylmethanone
CID 132771528

Frequently Asked Questions

What is the IUPAC name of [4-(4-chloro-2-nitrophenoxy)phenyl]-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of [4-(4-chloro-2-nitrophenoxy)phenyl]-(4-methylpiperidin-1-yl)methanone (CID 26761253) is [4-(4-chloro-2-nitrophenoxy)phenyl]-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [4-(4-chloro-2-nitrophenoxy)phenyl]-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [4-(4-chloro-2-nitrophenoxy)phenyl]-(4-methylpiperidin-1-yl)methanone is CC1CCN(C(=O)c2ccc(Oc3ccc(Cl)cc3[N+](=O)[O-])cc2)CC1.
What is the InChIKey of [4-(4-chloro-2-nitrophenoxy)phenyl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is ATZSSGVIMAHSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O4/c1-13-8-10-21(11-9-13)19(23)14-2-5-16(6-3-14)26-18-7-4-15(20)12-17(18)22(24)25/h2-7,12-13H,8-11H2,1H3.
What are the key properties of [4-(4-chloro-2-nitrophenoxy)phenyl]-(4-methylpiperidin-1-yl)methanone?
[4-(4-chloro-2-nitrophenoxy)phenyl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 374.82 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chloro-2-nitrophenoxy)phenyl]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 26761253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).