(3-amino-2-nitrophenyl)-[4-(dimethylamino)piperidin-1-yl]methanone

C14H20N4O3 — CID 115548549

IUPAC(3-amino-2-nitrophenyl)-[4-(dimethylamino)piperidin-1-yl]methanone
SMILESCN(C)C1CCN(C(=O)c2cccc(N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C14H20N4O3/c1-16(2)10-6-8-17(9-7-10)14(19)11-4-3-5-12(15)13(11)18(20)21/h3-5,10H,6-9,15H2,1-2H3
InChIKeyVEGBOKBHPCDSOQ-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.34
Rot. Bonds3

About (3-amino-2-nitrophenyl)-[4-(dimethylamino)piperidin-1-yl]methanone

(3-amino-2-nitrophenyl)-[4-(dimethylamino)piperidin-1-yl]methanone (PubChem CID 115548549) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is (3-amino-2-nitrophenyl)-[4-(dimethylamino)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-amino-2-nitrophenyl)-[4-(dimethylamino)piperidin-1-yl]methanone
PubChem CID115548549
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Name(3-amino-2-nitrophenyl)-[4-(dimethylamino)piperidin-1-yl]methanone
SMILESCN(C)C1CCN(C(=O)c2cccc(N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C14H20N4O3/c1-16(2)10-6-8-17(9-7-10)14(19)11-4-3-5-12(15)13(11)18(20)21/h3-5,10H,6-9,15H2,1-2H3
InChIKeyVEGBOKBHPCDSOQ-UHFFFAOYSA-N
XLogP1.34
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.34
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-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 115548225
(3-amino-2-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106673811
(3-amino-2-nitrophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 115549321
(3-amino-2-nitrophenyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 115549075
(3-amino-2-nitrophenyl)-(2,2,6-trimethylmorpholin-4-yl)methanone
CID 115548782
[4-(dimethylamino)piperidin-1-yl]-(2-hydrazinylphenyl)methanone
CID 62243252
(4-chloro-2-nitrophenyl)-[4-(dimethylamino)piperidin-1-yl]methanone
CID 60579796
[4-(dimethylamino)piperidin-1-yl]-(2-iodo-5-nitrophenyl)methanone
CID 43585990
[4-(methylamino)piperidin-1-yl]-(3-methyl-2-nitrophenyl)methanone;hydrochloride
CID 119560462
(3-amino-2-nitrophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 115548833
3-amino-N-(1,1-dioxothiolan-3-yl)-N-methyl-2-nitrobenzamide
CID 115548590
3-amino-N',N'-dimethyl-2-nitrobenzohydrazide
CID 83023174

Frequently Asked Questions

What is the IUPAC name of (3-amino-2-nitrophenyl)-[4-(dimethylamino)piperidin-1-yl]methanone?
The IUPAC name of (3-amino-2-nitrophenyl)-[4-(dimethylamino)piperidin-1-yl]methanone (CID 115548549) is (3-amino-2-nitrophenyl)-[4-(dimethylamino)piperidin-1-yl]methanone.
What is the SMILES notation for (3-amino-2-nitrophenyl)-[4-(dimethylamino)piperidin-1-yl]methanone?
The canonical SMILES for (3-amino-2-nitrophenyl)-[4-(dimethylamino)piperidin-1-yl]methanone is CN(C)C1CCN(C(=O)c2cccc(N)c2[N+](=O)[O-])CC1.
What is the InChIKey of (3-amino-2-nitrophenyl)-[4-(dimethylamino)piperidin-1-yl]methanone?
The InChIKey is VEGBOKBHPCDSOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3/c1-16(2)10-6-8-17(9-7-10)14(19)11-4-3-5-12(15)13(11)18(20)21/h3-5,10H,6-9,15H2,1-2H3.
What are the key properties of (3-amino-2-nitrophenyl)-[4-(dimethylamino)piperidin-1-yl]methanone?
(3-amino-2-nitrophenyl)-[4-(dimethylamino)piperidin-1-yl]methanone has a molecular weight of 292.34 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2-nitrophenyl)-[4-(dimethylamino)piperidin-1-yl]methanone is sourced from PubChem (CID 115548549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).