1-(2-methoxyethyl)-4-(2-nitro-5-propan-2-ylphenyl)piperazine

C16H25N3O3 — CID 168729115

IUPAC1-(2-methoxyethyl)-4-(2-nitro-5-propan-2-ylphenyl)piperazine
SMILESCOCCN1CCN(c2cc(C(C)C)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H25N3O3/c1-13(2)14-4-5-15(19(20)21)16(12-14)18-8-6-17(7-9-18)10-11-22-3/h4-5,12-13H,6-11H2,1-3H3
InChIKeyBDDASYVNOLHHPF-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.49
Rot. Bonds6

About 1-(2-methoxyethyl)-4-(2-nitro-5-propan-2-ylphenyl)piperazine

1-(2-methoxyethyl)-4-(2-nitro-5-propan-2-ylphenyl)piperazine (PubChem CID 168729115) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-4-(2-nitro-5-propan-2-ylphenyl)piperazine.

Molecular Properties

Compound Name1-(2-methoxyethyl)-4-(2-nitro-5-propan-2-ylphenyl)piperazine
PubChem CID168729115
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Name1-(2-methoxyethyl)-4-(2-nitro-5-propan-2-ylphenyl)piperazine
SMILESCOCCN1CCN(c2cc(C(C)C)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H25N3O3/c1-13(2)14-4-5-15(19(20)21)16(12-14)18-8-6-17(7-9-18)10-11-22-3/h4-5,12-13H,6-11H2,1-3H3
InChIKeyBDDASYVNOLHHPF-UHFFFAOYSA-N
XLogP2.49
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.49
H-Bond Donors ≤ 50
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 1-(2-methoxyethyl)-4-(2-nitro-5-propan-2-ylphenyl)piperazine?
The IUPAC name of 1-(2-methoxyethyl)-4-(2-nitro-5-propan-2-ylphenyl)piperazine (CID 168729115) is 1-(2-methoxyethyl)-4-(2-nitro-5-propan-2-ylphenyl)piperazine.
What is the SMILES notation for 1-(2-methoxyethyl)-4-(2-nitro-5-propan-2-ylphenyl)piperazine?
The canonical SMILES for 1-(2-methoxyethyl)-4-(2-nitro-5-propan-2-ylphenyl)piperazine is COCCN1CCN(c2cc(C(C)C)ccc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-(2-methoxyethyl)-4-(2-nitro-5-propan-2-ylphenyl)piperazine?
The InChIKey is BDDASYVNOLHHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-13(2)14-4-5-15(19(20)21)16(12-14)18-8-6-17(7-9-18)10-11-22-3/h4-5,12-13H,6-11H2,1-3H3.
What are the key properties of 1-(2-methoxyethyl)-4-(2-nitro-5-propan-2-ylphenyl)piperazine?
1-(2-methoxyethyl)-4-(2-nitro-5-propan-2-ylphenyl)piperazine has a molecular weight of 307.39 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-4-(2-nitro-5-propan-2-ylphenyl)piperazine is sourced from PubChem (CID 168729115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).