2-(4-chloro-2-nitrophenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride

C17H25Cl2N3O4 — CID 119648306

IUPAC2-(4-chloro-2-nitrophenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
SMILESCCNCC1CCN(C(=O)C(C)Oc2ccc(Cl)cc2[N+](=O)[O-])CC1.Cl
InChIInChI=1S/C17H24ClN3O4.ClH/c1-3-19-11-13-6-8-20(9-7-13)17(22)12(2)25-16-5-4-14(18)10-15(16)21(23)24;/h4-5,10,12-13,19H,3,6-9,11H2,1-2H3;1H
InChIKeyLDQQLEAHGOKEKK-UHFFFAOYSA-N
MW406.31 g/mol
LogP3.29
Rot. Bonds7

About 2-(4-chloro-2-nitrophenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride

2-(4-chloro-2-nitrophenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride (PubChem CID 119648306) has the molecular formula C17H25Cl2N3O4 and a molecular weight of 406.31 g/mol. Its IUPAC name is 2-(4-chloro-2-nitrophenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name2-(4-chloro-2-nitrophenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
PubChem CID119648306
Molecular FormulaC17H25Cl2N3O4
Molecular Weight406.31 g/mol
Exact Mass405.12
IUPAC Name2-(4-chloro-2-nitrophenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
SMILESCCNCC1CCN(C(=O)C(C)Oc2ccc(Cl)cc2[N+](=O)[O-])CC1.Cl
InChIInChI=1S/C17H24ClN3O4.ClH/c1-3-19-11-13-6-8-20(9-7-13)17(22)12(2)25-16-5-4-14(18)10-15(16)21(23)24;/h4-5,10,12-13,19H,3,6-9,11H2,1-2H3;1H
InChIKeyLDQQLEAHGOKEKK-UHFFFAOYSA-N
XLogP3.29
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.31
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-2-nitrophenoxy)propan-1-one;hydrochloride
CID 119487218
1-(3-aminopiperidin-1-yl)-2-(4-chloro-2-nitrophenoxy)propan-1-one
CID 119381749
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(4-chloro-2-nitrophenoxy)propan-1-one
CID 120819985
2-(4-chloro-2-nitrophenoxy)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one
CID 119639364
2-(3,5-dichlorophenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one
CID 119647802
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-2-nitrophenoxy)propan-1-one;hydrochloride
CID 119634609
(2R)-2-(4-chloro-2-nitrophenoxy)-N-ethylpropanamide
CID 8601126
2-(4-chloro-2-nitrophenoxy)-N-[2-(ethylaminomethyl)phenyl]propanamide;hydrochloride
CID 119440840
(5-chloro-2-propan-2-yloxyphenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119644440
4-[(2R)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]oxy-3-nitrobenzaldehyde
CID 8559222
methyl 2-(4-chloro-2-nitrophenoxy)propanoate
CID 54941361
N-[[1-[(5-chloro-2-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine
CID 79555368

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-nitrophenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride?
The IUPAC name of 2-(4-chloro-2-nitrophenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride (CID 119648306) is 2-(4-chloro-2-nitrophenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride.
What is the SMILES notation for 2-(4-chloro-2-nitrophenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride?
The canonical SMILES for 2-(4-chloro-2-nitrophenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride is CCNCC1CCN(C(=O)C(C)Oc2ccc(Cl)cc2[N+](=O)[O-])CC1.Cl.
What is the InChIKey of 2-(4-chloro-2-nitrophenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride?
The InChIKey is LDQQLEAHGOKEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O4.ClH/c1-3-19-11-13-6-8-20(9-7-13)17(22)12(2)25-16-5-4-14(18)10-15(16)21(23)24;/h4-5,10,12-13,19H,3,6-9,11H2,1-2H3;1H.
What are the key properties of 2-(4-chloro-2-nitrophenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride?
2-(4-chloro-2-nitrophenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride has a molecular weight of 406.31 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-nitrophenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 119648306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).