(4-amino-3-nitrophenyl)-(3-methoxy-3-methylpiperidin-1-yl)methanone

C14H19N3O4 — CID 107394866

IUPAC(4-amino-3-nitrophenyl)-(3-methoxy-3-methylpiperidin-1-yl)methanone
SMILESCOC1(C)CCCN(C(=O)c2ccc(N)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C14H19N3O4/c1-14(21-2)6-3-7-16(9-14)13(18)10-4-5-11(15)12(8-10)17(19)20/h4-5,8H,3,6-7,9,15H2,1-2H3
InChIKeyJKPJROGOYPVGPG-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.82
Rot. Bonds3

About (4-amino-3-nitrophenyl)-(3-methoxy-3-methylpiperidin-1-yl)methanone

(4-amino-3-nitrophenyl)-(3-methoxy-3-methylpiperidin-1-yl)methanone (PubChem CID 107394866) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is (4-amino-3-nitrophenyl)-(3-methoxy-3-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(4-amino-3-nitrophenyl)-(3-methoxy-3-methylpiperidin-1-yl)methanone
PubChem CID107394866
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name(4-amino-3-nitrophenyl)-(3-methoxy-3-methylpiperidin-1-yl)methanone
SMILESCOC1(C)CCCN(C(=O)c2ccc(N)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C14H19N3O4/c1-14(21-2)6-3-7-16(9-14)13(18)10-4-5-11(15)12(8-10)17(19)20/h4-5,8H,3,6-7,9,15H2,1-2H3
InChIKeyJKPJROGOYPVGPG-UHFFFAOYSA-N
XLogP1.82
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[3-amino-4-(dimethylamino)phenyl]-(3-methoxy-3-methylpiperidin-1-yl)methanone
CID 107390317
(4-hydroxy-3-methylphenyl)-(3-methoxy-3-methylpiperidin-1-yl)methanone
CID 107470864
(4-hydroxyphenyl)-(3-methoxy-3-methylpiperidin-1-yl)methanone
CID 107392960
(3-hydroxy-3-methylpiperidin-1-yl)-(4-methoxy-3-nitrophenyl)methanone
CID 115874362
(4-bromo-3-hydroxyphenyl)-(3-methoxy-3-methylpiperidin-1-yl)methanone
CID 107470874
methyl (3S)-1-(4-amino-3-nitrobenzoyl)piperidine-3-carboxylate
CID 119109507
(4-amino-3-nitrophenyl)-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 125145767
(3-chloro-4-nitrophenyl)-(3,3-dimethylpiperidin-1-yl)methanone
CID 82780227
(3-amino-4-nitrophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103358237
(3,5-dibromophenyl)-(3-methoxy-3-methylpiperidin-1-yl)methanone
CID 107470761
2,3-dihydro-1H-indol-6-yl-(3-methoxy-3-methylpiperidin-1-yl)methanone
CID 107392419
(4-amino-3-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106673724

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-nitrophenyl)-(3-methoxy-3-methylpiperidin-1-yl)methanone?
The IUPAC name of (4-amino-3-nitrophenyl)-(3-methoxy-3-methylpiperidin-1-yl)methanone (CID 107394866) is (4-amino-3-nitrophenyl)-(3-methoxy-3-methylpiperidin-1-yl)methanone.
What is the SMILES notation for (4-amino-3-nitrophenyl)-(3-methoxy-3-methylpiperidin-1-yl)methanone?
The canonical SMILES for (4-amino-3-nitrophenyl)-(3-methoxy-3-methylpiperidin-1-yl)methanone is COC1(C)CCCN(C(=O)c2ccc(N)c([N+](=O)[O-])c2)C1.
What is the InChIKey of (4-amino-3-nitrophenyl)-(3-methoxy-3-methylpiperidin-1-yl)methanone?
The InChIKey is JKPJROGOYPVGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-14(21-2)6-3-7-16(9-14)13(18)10-4-5-11(15)12(8-10)17(19)20/h4-5,8H,3,6-7,9,15H2,1-2H3.
What are the key properties of (4-amino-3-nitrophenyl)-(3-methoxy-3-methylpiperidin-1-yl)methanone?
(4-amino-3-nitrophenyl)-(3-methoxy-3-methylpiperidin-1-yl)methanone has a molecular weight of 293.32 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-nitrophenyl)-(3-methoxy-3-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 107394866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).