[2-(4-methoxyphenoxy)-5-nitrophenyl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride

C21H26ClN3O5 — CID 119398826

IUPAC[2-(4-methoxyphenoxy)-5-nitrophenyl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
SMILESCNCC1CCCN(C(=O)c2cc([N+](=O)[O-])ccc2Oc2ccc(OC)cc2)C1.Cl
InChIInChI=1S/C21H25N3O5.ClH/c1-22-13-15-4-3-11-23(14-15)21(25)19-12-16(24(26)27)5-10-20(19)29-18-8-6-17(28-2)7-9-18;/h5-10,12,15,22H,3-4,11,13-14H2,1-2H3;1H
InChIKeyANRQHXPWGLZFNX-UHFFFAOYSA-N
MW435.91 g/mol
LogP3.89
Rot. Bonds7

About [2-(4-methoxyphenoxy)-5-nitrophenyl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride

[2-(4-methoxyphenoxy)-5-nitrophenyl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride (PubChem CID 119398826) has the molecular formula C21H26ClN3O5 and a molecular weight of 435.91 g/mol. Its IUPAC name is [2-(4-methoxyphenoxy)-5-nitrophenyl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[2-(4-methoxyphenoxy)-5-nitrophenyl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
PubChem CID119398826
Molecular FormulaC21H26ClN3O5
Molecular Weight435.91 g/mol
Exact Mass435.16
IUPAC Name[2-(4-methoxyphenoxy)-5-nitrophenyl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
SMILESCNCC1CCCN(C(=O)c2cc([N+](=O)[O-])ccc2Oc2ccc(OC)cc2)C1.Cl
InChIInChI=1S/C21H25N3O5.ClH/c1-22-13-15-4-3-11-23(14-15)21(25)19-12-16(24(26)27)5-10-20(19)29-18-8-6-17(28-2)7-9-18;/h5-10,12,15,22H,3-4,11,13-14H2,1-2H3;1H
InChIKeyANRQHXPWGLZFNX-UHFFFAOYSA-N
XLogP3.89
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.91
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(2-methoxy-5-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119542171
(2-chloro-4-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119395857
(4-methoxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 61205449
(5-fluoro-2-methoxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119398683
(2-hydroxy-4-methoxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 61205284
(2-fluoro-4-methoxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 103804906
[4-(1-aminoethyl)piperidin-1-yl]-[2-(4-methoxyphenoxy)-5-nitrophenyl]methanone
CID 119520828
(4-amino-3,3-dimethylpiperidin-1-yl)-[2-(4-methoxyphenoxy)-5-nitrophenyl]methanone
CID 120815106
[3-(aminomethyl)pyrrolidin-1-yl]-(5-nitro-2-phenoxyphenyl)methanone;hydrochloride
CID 119484241
(3-hydroxypiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone
CID 43393878
[3-(methylaminomethyl)piperidin-1-yl]-(2-methyl-3-nitrophenyl)methanone;hydrochloride
CID 119395271
(2-iodo-4-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119542385

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenoxy)-5-nitrophenyl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
The IUPAC name of [2-(4-methoxyphenoxy)-5-nitrophenyl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride (CID 119398826) is [2-(4-methoxyphenoxy)-5-nitrophenyl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for [2-(4-methoxyphenoxy)-5-nitrophenyl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
The canonical SMILES for [2-(4-methoxyphenoxy)-5-nitrophenyl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride is CNCC1CCCN(C(=O)c2cc([N+](=O)[O-])ccc2Oc2ccc(OC)cc2)C1.Cl.
What is the InChIKey of [2-(4-methoxyphenoxy)-5-nitrophenyl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
The InChIKey is ANRQHXPWGLZFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5.ClH/c1-22-13-15-4-3-11-23(14-15)21(25)19-12-16(24(26)27)5-10-20(19)29-18-8-6-17(28-2)7-9-18;/h5-10,12,15,22H,3-4,11,13-14H2,1-2H3;1H.
What are the key properties of [2-(4-methoxyphenoxy)-5-nitrophenyl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
[2-(4-methoxyphenoxy)-5-nitrophenyl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride has a molecular weight of 435.91 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyphenoxy)-5-nitrophenyl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 119398826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).