(4-methoxyphenyl)-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanone

C19H21N3O4 — CID 2904127

IUPAC(4-methoxyphenyl)-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanone
SMILESCOc1ccc(C(=O)c2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)cc1
InChIInChI=1S/C19H21N3O4/c1-20-9-11-21(12-10-20)18-8-5-15(22(24)25)13-17(18)19(23)14-3-6-16(26-2)7-4-14/h3-8,13H,9-12H2,1-2H3
InChIKeyOZISUZNBRPBLJW-UHFFFAOYSA-N
MW355.39 g/mol
LogP2.59
Rot. Bonds5

About (4-methoxyphenyl)-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanone

(4-methoxyphenyl)-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanone (PubChem CID 2904127) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is (4-methoxyphenyl)-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanone.

Molecular Properties

Compound Name(4-methoxyphenyl)-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanone
PubChem CID2904127
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name(4-methoxyphenyl)-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanone
SMILESCOc1ccc(C(=O)c2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)cc1
InChIInChI=1S/C19H21N3O4/c1-20-9-11-21(12-10-20)18-8-5-15(22(24)25)13-17(18)19(23)14-3-6-16(26-2)7-4-14/h3-8,13H,9-12H2,1-2H3
InChIKeyOZISUZNBRPBLJW-UHFFFAOYSA-N
XLogP2.59
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.59
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

Methyl 2-(4-benzylpiperazin-1-yl)-5-nitrobenzoate
CID 2764311
1,3-Bis(4-methoxyphenyl)-3-[(4-nitrophenyl)amino]propan-1-one
CID 2878280
3-[4-(2-Fluorophenyl)-1-piperazinyl]-1-(4-methoxyphenyl)-1-propanone
CID 16189717
(4-Methoxyphenyl)-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 2915477
N-[(4-methoxyphenyl)methyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 7409554
rac-3-(4-Nitrophenylamino)-3-(4-(trifluoromethyl)phenyl)-1-(4-methoxyphenyl)propan-1-one
CID 46906140
rac-3-(4-Nitrophenylamino)-3-cyclohexyl-1-(4-methoxyphenyl)propan-1-one
CID 46906176
N-[1-(4-methoxyphenyl)ethyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 141753595
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 141753614
N-[(4-ethoxyphenyl)methyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 141753625
N-(4-methoxyphenyl)-5-nitro-2-(piperidin-1-yl)benzamide
CID 2871098
(4-(4-Methoxyphenyl)piperazin-1-yl)(2-morpholino-5-nitrophenyl)methanone
CID 2916853

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanone?
The IUPAC name of (4-methoxyphenyl)-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanone (CID 2904127) is (4-methoxyphenyl)-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanone.
What is the SMILES notation for (4-methoxyphenyl)-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanone?
The canonical SMILES for (4-methoxyphenyl)-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanone is COc1ccc(C(=O)c2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)cc1.
What is the InChIKey of (4-methoxyphenyl)-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanone?
The InChIKey is OZISUZNBRPBLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-20-9-11-21(12-10-20)18-8-5-15(22(24)25)13-17(18)19(23)14-3-6-16(26-2)7-4-14/h3-8,13H,9-12H2,1-2H3.
What are the key properties of (4-methoxyphenyl)-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanone?
(4-methoxyphenyl)-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanone has a molecular weight of 355.39 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanone is sourced from PubChem (CID 2904127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).