1-(3-aminopiperidin-1-yl)-3-(2-nitrophenoxy)propan-1-one;hydrochloride

C14H20ClN3O4 — CID 119379852

IUPAC1-(3-aminopiperidin-1-yl)-3-(2-nitrophenoxy)propan-1-one;hydrochloride
SMILESCl.NC1CCCN(C(=O)CCOc2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C14H19N3O4.ClH/c15-11-4-3-8-16(10-11)14(18)7-9-21-13-6-2-1-5-12(13)17(19)20;/h1-2,5-6,11H,3-4,7-10,15H2;1H
InChIKeyXLGWCIAQWDXQPC-UHFFFAOYSA-N
MW329.78 g/mol
LogP1.74
Rot. Bonds5

About 1-(3-aminopiperidin-1-yl)-3-(2-nitrophenoxy)propan-1-one;hydrochloride

1-(3-aminopiperidin-1-yl)-3-(2-nitrophenoxy)propan-1-one;hydrochloride (PubChem CID 119379852) has the molecular formula C14H20ClN3O4 and a molecular weight of 329.78 g/mol. Its IUPAC name is 1-(3-aminopiperidin-1-yl)-3-(2-nitrophenoxy)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(3-aminopiperidin-1-yl)-3-(2-nitrophenoxy)propan-1-one;hydrochloride
PubChem CID119379852
Molecular FormulaC14H20ClN3O4
Molecular Weight329.78 g/mol
Exact Mass329.11
IUPAC Name1-(3-aminopiperidin-1-yl)-3-(2-nitrophenoxy)propan-1-one;hydrochloride
SMILESCl.NC1CCCN(C(=O)CCOc2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C14H19N3O4.ClH/c15-11-4-3-8-16(10-11)14(18)7-9-21-13-6-2-1-5-12(13)17(19)20;/h1-2,5-6,11H,3-4,7-10,15H2;1H
InChIKeyXLGWCIAQWDXQPC-UHFFFAOYSA-N
XLogP1.74
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 51.74
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-[(3R)-3-aminopiperidin-1-yl]-3-(2-methoxyphenoxy)propan-1-one
CID 124593466
4-(2-nitrophenoxy)-1-pyrrolidin-1-ylbutan-1-one
CID 84556137
1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-nitrophenoxy)propan-1-one
CID 119519199
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2-nitrophenoxy)propan-1-one;hydrochloride
CID 119663370
1-(3-aminopiperidin-1-yl)-4-naphthalen-1-yloxybutan-1-one;hydrochloride
CID 119381622
(3S,4S)-4-methyl-1-[3-(2-nitrophenoxy)propanoyl]pyrrolidine-3-carboxylic acid
CID 122112487
1-(3-aminopiperidin-1-yl)-3-(4-methoxyphenoxy)propan-1-one;hydrochloride
CID 119377741
1-[(3S)-3-aminopiperidin-1-yl]-3-(2,5-dimethylphenoxy)propan-1-one
CID 124593638
1-[(3R)-3-aminopyrrolidin-1-yl]-3-phenoxypropan-1-one;hydrochloride
CID 119410911
(3S,4S)-1-[3-(2-nitrophenoxy)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951370
3-(2-aminophenoxy)-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one
CID 107211694
3-(2-fluorophenoxy)-1-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 43403252

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopiperidin-1-yl)-3-(2-nitrophenoxy)propan-1-one;hydrochloride?
The IUPAC name of 1-(3-aminopiperidin-1-yl)-3-(2-nitrophenoxy)propan-1-one;hydrochloride (CID 119379852) is 1-(3-aminopiperidin-1-yl)-3-(2-nitrophenoxy)propan-1-one;hydrochloride.
What is the SMILES notation for 1-(3-aminopiperidin-1-yl)-3-(2-nitrophenoxy)propan-1-one;hydrochloride?
The canonical SMILES for 1-(3-aminopiperidin-1-yl)-3-(2-nitrophenoxy)propan-1-one;hydrochloride is Cl.NC1CCCN(C(=O)CCOc2ccccc2[N+](=O)[O-])C1.
What is the InChIKey of 1-(3-aminopiperidin-1-yl)-3-(2-nitrophenoxy)propan-1-one;hydrochloride?
The InChIKey is XLGWCIAQWDXQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4.ClH/c15-11-4-3-8-16(10-11)14(18)7-9-21-13-6-2-1-5-12(13)17(19)20;/h1-2,5-6,11H,3-4,7-10,15H2;1H.
What are the key properties of 1-(3-aminopiperidin-1-yl)-3-(2-nitrophenoxy)propan-1-one;hydrochloride?
1-(3-aminopiperidin-1-yl)-3-(2-nitrophenoxy)propan-1-one;hydrochloride has a molecular weight of 329.78 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopiperidin-1-yl)-3-(2-nitrophenoxy)propan-1-one;hydrochloride is sourced from PubChem (CID 119379852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).