(3,5-dimethoxy-4-methylphenyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone

C20H23N3O5 — CID 34890492

IUPAC(3,5-dimethoxy-4-methylphenyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)cc(OC)c1C
InChIInChI=1S/C20H23N3O5/c1-14-18(27-2)12-15(13-19(14)28-3)20(24)22-10-8-21(9-11-22)16-6-4-5-7-17(16)23(25)26/h4-7,12-13H,8-11H2,1-3H3
InChIKeyANBQHVYMPCQZFY-UHFFFAOYSA-N
MW385.42 g/mol
LogP2.88
Rot. Bonds5

About (3,5-dimethoxy-4-methylphenyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone

(3,5-dimethoxy-4-methylphenyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 34890492) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is (3,5-dimethoxy-4-methylphenyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,5-dimethoxy-4-methylphenyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
PubChem CID34890492
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Name(3,5-dimethoxy-4-methylphenyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)cc(OC)c1C
InChIInChI=1S/C20H23N3O5/c1-14-18(27-2)12-15(13-19(14)28-3)20(24)22-10-8-21(9-11-22)16-6-4-5-7-17(16)23(25)26/h4-7,12-13H,8-11H2,1-3H3
InChIKeyANBQHVYMPCQZFY-UHFFFAOYSA-N
XLogP2.88
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxy-3-nitrophenyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 27825582
methyl 4-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzoate
CID 27824973
[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-nitrophenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 5187660
[4-(2-methoxyphenyl)piperazin-1-yl]-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methanone
CID 110839312
ethyl 3-nitro-5-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzoate
CID 46563052
[4-(2-ethoxyphenyl)piperazin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 7922217
N-[3-[4-(2-nitrophenyl)piperazine-1-carbonyl]phenyl]acetamide
CID 27825671
3-(3,4-dimethoxyphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 26555992
N-(3,4-dimethylphenyl)-4-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzenesulfonamide
CID 27825919
(4,5-dimethoxy-2-nitrophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 1312765
(4-methyl-3-nitrophenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 9151572
[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-(2-nitrophenyl)methanone
CID 3943930

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethoxy-4-methylphenyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of (3,5-dimethoxy-4-methylphenyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone (CID 34890492) is (3,5-dimethoxy-4-methylphenyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3,5-dimethoxy-4-methylphenyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for (3,5-dimethoxy-4-methylphenyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone is COc1cc(C(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)cc(OC)c1C.
What is the InChIKey of (3,5-dimethoxy-4-methylphenyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is ANBQHVYMPCQZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5/c1-14-18(27-2)12-15(13-19(14)28-3)20(24)22-10-8-21(9-11-22)16-6-4-5-7-17(16)23(25)26/h4-7,12-13H,8-11H2,1-3H3.
What are the key properties of (3,5-dimethoxy-4-methylphenyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone?
(3,5-dimethoxy-4-methylphenyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 385.42 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethoxy-4-methylphenyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 34890492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).