[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-(4-methylphenyl)methanone

C19H21N3O4 — CID 2887949

IUPAC[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-(4-methylphenyl)methanone
SMILESCOc1ccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H21N3O4/c1-14-3-5-15(6-4-14)19(23)21-11-9-20(10-12-21)17-8-7-16(26-2)13-18(17)22(24)25/h3-8,13H,9-12H2,1-2H3
InChIKeyRPDQWSPFUXFSKS-UHFFFAOYSA-N
MW355.39 g/mol
LogP2.87
Rot. Bonds4

About [4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-(4-methylphenyl)methanone

[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-(4-methylphenyl)methanone (PubChem CID 2887949) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is [4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-(4-methylphenyl)methanone
PubChem CID2887949
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-(4-methylphenyl)methanone
SMILESCOc1ccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H21N3O4/c1-14-3-5-15(6-4-14)19(23)21-11-9-20(10-12-21)17-8-7-16(26-2)13-18(17)22(24)25/h3-8,13H,9-12H2,1-2H3
InChIKeyRPDQWSPFUXFSKS-UHFFFAOYSA-N
XLogP2.87
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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

N-(4-methoxy-2-nitrophenyl)benzamide
CID 274249
N-(3-Methoxy-phenyl)-4-(4-phenyl-piperazin-1-ylmethyl)-benzamide
CID 653541
3-(4-Methoxy-2-nitro-phenyl)-3H-quinazolin-4-one
CID 686133
4-{[3-(3,5-dimethylpiperidin-1-yl)propyl]amino}-N-(3-methoxyphenyl)-3-nitrobenzamide
CID 16194189
1-Methyl-4-[4-(4-nitrophenoxy)benzoyl]piperazine
CID 2233604
4-methoxy-N-{2-[(2-nitrophenyl)amino]ethyl}benzamide
CID 2957272
4-{4-(Dimethylamino)-5-nitro-2-methoxybenzoyl}morpholine
CID 3116827
N-(3-methoxyphenyl)-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 2942448
N-(3-methoxyphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 2942630
N-(3-methoxyphenyl)-3-nitro-4-(piperidin-1-yl)benzamide
CID 2943002
N-(3-methoxyphenyl)-3-nitro-4-(pyrrolidin-1-yl)benzamide
CID 2943253
N-(3-methoxyphenyl)-4-(morpholin-4-yl)-3-nitrobenzamide
CID 2943709

Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-(4-methylphenyl)methanone?
The IUPAC name of [4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-(4-methylphenyl)methanone (CID 2887949) is [4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-(4-methylphenyl)methanone is COc1ccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of [4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-(4-methylphenyl)methanone?
The InChIKey is RPDQWSPFUXFSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-14-3-5-15(6-4-14)19(23)21-11-9-20(10-12-21)17-8-7-16(26-2)13-18(17)22(24)25/h3-8,13H,9-12H2,1-2H3.
What are the key properties of [4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-(4-methylphenyl)methanone?
[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-(4-methylphenyl)methanone has a molecular weight of 355.39 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 2887949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).