4-[(3-methoxyphenyl)methyl]-N-(4-nitrophenyl)piperazine-1-carboxamide

C19H22N4O4 — CID 2957876

IUPAC4-[(3-methoxyphenyl)methyl]-N-(4-nitrophenyl)piperazine-1-carboxamide
SMILESCOc1cccc(CN2CCN(C(=O)Nc3ccc([N+](=O)[O-])cc3)CC2)c1
InChIInChI=1S/C19H22N4O4/c1-27-18-4-2-3-15(13-18)14-21-9-11-22(12-10-21)19(24)20-16-5-7-17(8-6-16)23(25)26/h2-8,13H,9-12,14H2,1H3,(H,20,24)
InChIKeyIVVOJLJNYYBAOM-UHFFFAOYSA-N
MW370.41 g/mol
LogP2.95
Rot. Bonds5

About 4-[(3-methoxyphenyl)methyl]-N-(4-nitrophenyl)piperazine-1-carboxamide

4-[(3-methoxyphenyl)methyl]-N-(4-nitrophenyl)piperazine-1-carboxamide (PubChem CID 2957876) has the molecular formula C19H22N4O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is 4-[(3-methoxyphenyl)methyl]-N-(4-nitrophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(3-methoxyphenyl)methyl]-N-(4-nitrophenyl)piperazine-1-carboxamide
PubChem CID2957876
Molecular FormulaC19H22N4O4
Molecular Weight370.41 g/mol
Exact Mass370.16
IUPAC Name4-[(3-methoxyphenyl)methyl]-N-(4-nitrophenyl)piperazine-1-carboxamide
SMILESCOc1cccc(CN2CCN(C(=O)Nc3ccc([N+](=O)[O-])cc3)CC2)c1
InChIInChI=1S/C19H22N4O4/c1-27-18-4-2-3-15(13-18)14-21-9-11-22(12-10-21)19(24)20-16-5-7-17(8-6-16)23(25)26/h2-8,13H,9-12,14H2,1H3,(H,20,24)
InChIKeyIVVOJLJNYYBAOM-UHFFFAOYSA-N
XLogP2.95
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxyphenyl)methyl]-N-(4-nitrophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[(3-methoxyphenyl)methyl]-N-(4-nitrophenyl)piperazine-1-carboxamide (CID 2957876) is 4-[(3-methoxyphenyl)methyl]-N-(4-nitrophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[(3-methoxyphenyl)methyl]-N-(4-nitrophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[(3-methoxyphenyl)methyl]-N-(4-nitrophenyl)piperazine-1-carboxamide is COc1cccc(CN2CCN(C(=O)Nc3ccc([N+](=O)[O-])cc3)CC2)c1.
What is the InChIKey of 4-[(3-methoxyphenyl)methyl]-N-(4-nitrophenyl)piperazine-1-carboxamide?
The InChIKey is IVVOJLJNYYBAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4/c1-27-18-4-2-3-15(13-18)14-21-9-11-22(12-10-21)19(24)20-16-5-7-17(8-6-16)23(25)26/h2-8,13H,9-12,14H2,1H3,(H,20,24).
What are the key properties of 4-[(3-methoxyphenyl)methyl]-N-(4-nitrophenyl)piperazine-1-carboxamide?
4-[(3-methoxyphenyl)methyl]-N-(4-nitrophenyl)piperazine-1-carboxamide has a molecular weight of 370.41 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxyphenyl)methyl]-N-(4-nitrophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 2957876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).