(4-amino-3,3-dimethylpiperidin-1-yl)-(5-methoxy-2-nitrophenyl)methanone;hydrochloride

C15H22ClN3O4 — CID 120815147

IUPAC(4-amino-3,3-dimethylpiperidin-1-yl)-(5-methoxy-2-nitrophenyl)methanone;hydrochloride
SMILESCOc1ccc([N+](=O)[O-])c(C(=O)N2CCC(N)C(C)(C)C2)c1.Cl
InChIInChI=1S/C15H21N3O4.ClH/c1-15(2)9-17(7-6-13(15)16)14(19)11-8-10(22-3)4-5-12(11)18(20)21;/h4-5,8,13H,6-7,9,16H2,1-3H3;1H
InChIKeyVLMGROWXDPFUKW-UHFFFAOYSA-N
MW343.81 g/mol
LogP2.22
Rot. Bonds3

About (4-amino-3,3-dimethylpiperidin-1-yl)-(5-methoxy-2-nitrophenyl)methanone;hydrochloride

(4-amino-3,3-dimethylpiperidin-1-yl)-(5-methoxy-2-nitrophenyl)methanone;hydrochloride (PubChem CID 120815147) has the molecular formula C15H22ClN3O4 and a molecular weight of 343.81 g/mol. Its IUPAC name is (4-amino-3,3-dimethylpiperidin-1-yl)-(5-methoxy-2-nitrophenyl)methanone;hydrochloride.

Molecular Properties

Compound Name(4-amino-3,3-dimethylpiperidin-1-yl)-(5-methoxy-2-nitrophenyl)methanone;hydrochloride
PubChem CID120815147
Molecular FormulaC15H22ClN3O4
Molecular Weight343.81 g/mol
Exact Mass343.13
IUPAC Name(4-amino-3,3-dimethylpiperidin-1-yl)-(5-methoxy-2-nitrophenyl)methanone;hydrochloride
SMILESCOc1ccc([N+](=O)[O-])c(C(=O)N2CCC(N)C(C)(C)C2)c1.Cl
InChIInChI=1S/C15H21N3O4.ClH/c1-15(2)9-17(7-6-13(15)16)14(19)11-8-10(22-3)4-5-12(11)18(20)21;/h4-5,8,13H,6-7,9,16H2,1-3H3;1H
InChIKeyVLMGROWXDPFUKW-UHFFFAOYSA-N
XLogP2.22
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 52.22
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-amino-3,3-dimethylpiperidin-1-yl)-(4,5-dimethoxy-2-nitrophenyl)methanone;hydrochloride
CID 120820362
(4-amino-3,3-dimethylpiperidin-1-yl)-[2-(4-methoxyphenoxy)-5-nitrophenyl]methanone
CID 120815106
2-[1-(5-methoxy-2-nitrobenzoyl)piperidin-4-yl]acetic acid
CID 119178398
3-fluoro-1-(5-methoxy-2-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 119258913
(4-amino-3,3-dimethylpiperidin-1-yl)-[2-fluoro-4-(4-methoxyphenyl)phenyl]methanone;hydrochloride
CID 120816531
[3-(1-aminoethyl)piperidin-1-yl]-(5-methoxy-2-nitrophenyl)methanone;hydrochloride
CID 119593304
(4-amino-3,3-dimethylpiperidin-1-yl)-[2-fluoro-4-(4-methoxyphenyl)phenyl]methanone
CID 120816532
(4-amino-3,3-dimethylpiperidin-1-yl)-[2-fluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]methanone
CID 120815659
1,4-diazepan-1-yl-(5-methoxy-2-nitrophenyl)methanone
CID 119414786
1-(5-methoxy-2-nitrobenzoyl)-4-phenylpiperidine-4-carboxylic acid
CID 75428742
(4-amino-3,3-dimethylpiperidin-1-yl)-(2-methyl-5-nitro-3-pyridinyl)methanone
CID 120816896
3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-4-methoxybenzenesulfonamide
CID 120816046

Frequently Asked Questions

What is the IUPAC name of (4-amino-3,3-dimethylpiperidin-1-yl)-(5-methoxy-2-nitrophenyl)methanone;hydrochloride?
The IUPAC name of (4-amino-3,3-dimethylpiperidin-1-yl)-(5-methoxy-2-nitrophenyl)methanone;hydrochloride (CID 120815147) is (4-amino-3,3-dimethylpiperidin-1-yl)-(5-methoxy-2-nitrophenyl)methanone;hydrochloride.
What is the SMILES notation for (4-amino-3,3-dimethylpiperidin-1-yl)-(5-methoxy-2-nitrophenyl)methanone;hydrochloride?
The canonical SMILES for (4-amino-3,3-dimethylpiperidin-1-yl)-(5-methoxy-2-nitrophenyl)methanone;hydrochloride is COc1ccc([N+](=O)[O-])c(C(=O)N2CCC(N)C(C)(C)C2)c1.Cl.
What is the InChIKey of (4-amino-3,3-dimethylpiperidin-1-yl)-(5-methoxy-2-nitrophenyl)methanone;hydrochloride?
The InChIKey is VLMGROWXDPFUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4.ClH/c1-15(2)9-17(7-6-13(15)16)14(19)11-8-10(22-3)4-5-12(11)18(20)21;/h4-5,8,13H,6-7,9,16H2,1-3H3;1H.
What are the key properties of (4-amino-3,3-dimethylpiperidin-1-yl)-(5-methoxy-2-nitrophenyl)methanone;hydrochloride?
(4-amino-3,3-dimethylpiperidin-1-yl)-(5-methoxy-2-nitrophenyl)methanone;hydrochloride has a molecular weight of 343.81 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3,3-dimethylpiperidin-1-yl)-(5-methoxy-2-nitrophenyl)methanone;hydrochloride is sourced from PubChem (CID 120815147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).