(4-aminopiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone;hydrochloride

C13H18ClN3O4 — CID 119376661

IUPAC(4-aminopiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone;hydrochloride
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)N1CCC(N)CC1.Cl
InChIInChI=1S/C13H17N3O4.ClH/c1-20-12-3-2-10(16(18)19)8-11(12)13(17)15-6-4-9(14)5-7-15;/h2-3,8-9H,4-7,14H2,1H3;1H
InChIKeyQGSMYKGTUPAFEK-UHFFFAOYSA-N
MW315.76 g/mol
LogP1.59
Rot. Bonds3

About (4-aminopiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone;hydrochloride

(4-aminopiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone;hydrochloride (PubChem CID 119376661) has the molecular formula C13H18ClN3O4 and a molecular weight of 315.76 g/mol. Its IUPAC name is (4-aminopiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone;hydrochloride.

Molecular Properties

Compound Name(4-aminopiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone;hydrochloride
PubChem CID119376661
Molecular FormulaC13H18ClN3O4
Molecular Weight315.76 g/mol
Exact Mass315.10
IUPAC Name(4-aminopiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone;hydrochloride
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)N1CCC(N)CC1.Cl
InChIInChI=1S/C13H17N3O4.ClH/c1-20-12-3-2-10(16(18)19)8-11(12)13(17)15-6-4-9(14)5-7-15;/h2-3,8-9H,4-7,14H2,1H3;1H
InChIKeyQGSMYKGTUPAFEK-UHFFFAOYSA-N
XLogP1.59
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 51.59
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

[4-(cyclopropylmethylamino)piperidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone;hydrochloride
CID 119625194
(4-benzylpiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone
CID 9204523
[4-(3-aminopropoxy)piperidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone;hydrochloride
CID 119664488
(2-methoxy-5-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119542171
[3-(2-hydroxyethyl)pyrrolidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone
CID 115746486
(4-hydroxy-4-methylpiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone
CID 80701880
1-[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 134021647
(3-hydroxypiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone
CID 43393878
[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(2-methoxy-5-nitrophenyl)methanone
CID 55955454
(2-methoxy-5-nitrophenyl)-(4-pyridin-1-ium-4-ylpiperazin-1-yl)methanone
CID 9255492
4-hydroxy-1-(2-methoxy-5-nitrobenzoyl)piperidine-4-carboxylic acid
CID 119250934
2-[acetyl-[1-(2-methoxy-5-nitrobenzoyl)azepan-4-yl]amino]acetic acid
CID 120606367

Frequently Asked Questions

What is the IUPAC name of (4-aminopiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone;hydrochloride?
The IUPAC name of (4-aminopiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone;hydrochloride (CID 119376661) is (4-aminopiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone;hydrochloride.
What is the SMILES notation for (4-aminopiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone;hydrochloride?
The canonical SMILES for (4-aminopiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone;hydrochloride is COc1ccc([N+](=O)[O-])cc1C(=O)N1CCC(N)CC1.Cl.
What is the InChIKey of (4-aminopiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone;hydrochloride?
The InChIKey is QGSMYKGTUPAFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4.ClH/c1-20-12-3-2-10(16(18)19)8-11(12)13(17)15-6-4-9(14)5-7-15;/h2-3,8-9H,4-7,14H2,1H3;1H.
What are the key properties of (4-aminopiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone;hydrochloride?
(4-aminopiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone;hydrochloride has a molecular weight of 315.76 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminopiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone;hydrochloride is sourced from PubChem (CID 119376661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).