[2-(dimethylamino)-3-pyridinyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone

C18H21N5O3 — CID 110301269

IUPAC[2-(dimethylamino)-3-pyridinyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESCN(C)c1ncccc1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C18H21N5O3/c1-20(2)17-16(4-3-9-19-17)18(24)22-12-10-21(11-13-22)14-5-7-15(8-6-14)23(25)26/h3-9H,10-13H2,1-2H3
InChIKeyWIDSQJOWEMRWLI-UHFFFAOYSA-N
MW355.40 g/mol
LogP2.02
Rot. Bonds4

About [2-(dimethylamino)-3-pyridinyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone

[2-(dimethylamino)-3-pyridinyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 110301269) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is [2-(dimethylamino)-3-pyridinyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-(dimethylamino)-3-pyridinyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
PubChem CID110301269
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC Name[2-(dimethylamino)-3-pyridinyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESCN(C)c1ncccc1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C18H21N5O3/c1-20(2)17-16(4-3-9-19-17)18(24)22-12-10-21(11-13-22)14-5-7-15(8-6-14)23(25)26/h3-9H,10-13H2,1-2H3
InChIKeyWIDSQJOWEMRWLI-UHFFFAOYSA-N
XLogP2.02
TPSA82.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

(2-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3113445
[2-(2,4-dimethylphenyl)sulfanyl-3-pyridinyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 26199722
[2-(3,4-dimethylphenyl)sulfanyl-3-pyridinyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 24628420
[2-(dimethylamino)-3-pyridinyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 56817493
(3-methyl-2-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 4180736
[2-(dimethylamino)-3-pyridinyl]-(6-nitro-2,3-dihydroindol-1-yl)methanone
CID 110306395
(2-methoxy-3-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 2994179
[4-(4-nitrophenyl)piperazin-1-yl]-[2-[3-(trifluoromethyl)anilino]-3-pyridinyl]methanone
CID 26199826
(2,5-dimethylthiophen-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 9273216
tert-butyl 4-[2-(dimethylamino)pyridine-3-carbonyl]piperazine-1-carboxylate
CID 110312079
2-[4-[2-(dimethylamino)pyridine-3-carbonyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 110618820
(2,6-dimethoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3777352

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-3-pyridinyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of [2-(dimethylamino)-3-pyridinyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone (CID 110301269) is [2-(dimethylamino)-3-pyridinyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [2-(dimethylamino)-3-pyridinyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [2-(dimethylamino)-3-pyridinyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone is CN(C)c1ncccc1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of [2-(dimethylamino)-3-pyridinyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is WIDSQJOWEMRWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-20(2)17-16(4-3-9-19-17)18(24)22-12-10-21(11-13-22)14-5-7-15(8-6-14)23(25)26/h3-9H,10-13H2,1-2H3.
What are the key properties of [2-(dimethylamino)-3-pyridinyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
[2-(dimethylamino)-3-pyridinyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 355.40 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-3-pyridinyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 110301269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).