N-(3,4-dimethoxyphenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide

C19H22N4O5 — CID 2957460

IUPACN-(3,4-dimethoxyphenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1OC
InChIInChI=1S/C19H22N4O5/c1-27-17-8-3-14(13-18(17)28-2)20-19(24)22-11-9-21(10-12-22)15-4-6-16(7-5-15)23(25)26/h3-8,13H,9-12H2,1-2H3,(H,20,24)
InChIKeyAJOSLCKWHYXIGZ-UHFFFAOYSA-N
MW386.41 g/mol
LogP2.97
Rot. Bonds5

About N-(3,4-dimethoxyphenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide

N-(3,4-dimethoxyphenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide (PubChem CID 2957460) has the molecular formula C19H22N4O5 and a molecular weight of 386.41 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
PubChem CID2957460
Molecular FormulaC19H22N4O5
Molecular Weight386.41 g/mol
Exact Mass386.16
IUPAC NameN-(3,4-dimethoxyphenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1OC
InChIInChI=1S/C19H22N4O5/c1-27-17-8-3-14(13-18(17)28-2)20-19(24)22-11-9-21(10-12-22)15-4-6-16(7-5-15)23(25)26/h3-8,13H,9-12H2,1-2H3,(H,20,24)
InChIKeyAJOSLCKWHYXIGZ-UHFFFAOYSA-N
XLogP2.97
TPSA97.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 52.97
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide (CID 2957460) is N-(3,4-dimethoxyphenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide is COc1ccc(NC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide?
The InChIKey is AJOSLCKWHYXIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O5/c1-27-17-8-3-14(13-18(17)28-2)20-19(24)22-11-9-21(10-12-22)15-4-6-16(7-5-15)23(25)26/h3-8,13H,9-12H2,1-2H3,(H,20,24).
What are the key properties of N-(3,4-dimethoxyphenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide?
N-(3,4-dimethoxyphenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide has a molecular weight of 386.41 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 2957460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).