1-[5-nitro-2-(4-phenylpiperidin-1-yl)phenyl]-N-(4-nonoxyphenyl)methanimine

C33H41N3O3 — CID 98067329

IUPAC1-[5-nitro-2-(4-phenylpiperidin-1-yl)phenyl]-N-(4-nonoxyphenyl)methanimine
SMILESCCCCCCCCCOc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2N2CCC(c3ccccc3)CC2)cc1
InChIInChI=1S/C33H41N3O3/c1-2-3-4-5-6-7-11-24-39-32-17-14-30(15-18-32)34-26-29-25-31(36(37)38)16-19-33(29)35-22-20-28(21-23-35)27-12-9-8-10-13-27/h8-10,12-19,25-26,28H,2-7,11,20-24H2,1H3/b34-26+
InChIKeyISEKOLBHQQINMY-JJNGWGCYSA-N
MW527.71 g/mol
LogP8.86
Rot. Bonds14

About 1-[5-nitro-2-(4-phenylpiperidin-1-yl)phenyl]-N-(4-nonoxyphenyl)methanimine

1-[5-nitro-2-(4-phenylpiperidin-1-yl)phenyl]-N-(4-nonoxyphenyl)methanimine (PubChem CID 98067329) has the molecular formula C33H41N3O3 and a molecular weight of 527.71 g/mol. Its IUPAC name is 1-[5-nitro-2-(4-phenylpiperidin-1-yl)phenyl]-N-(4-nonoxyphenyl)methanimine.

Molecular Properties

Compound Name1-[5-nitro-2-(4-phenylpiperidin-1-yl)phenyl]-N-(4-nonoxyphenyl)methanimine
PubChem CID98067329
Molecular FormulaC33H41N3O3
Molecular Weight527.71 g/mol
Exact Mass527.31
IUPAC Name1-[5-nitro-2-(4-phenylpiperidin-1-yl)phenyl]-N-(4-nonoxyphenyl)methanimine
SMILESCCCCCCCCCOc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2N2CCC(c3ccccc3)CC2)cc1
InChIInChI=1S/C33H41N3O3/c1-2-3-4-5-6-7-11-24-39-32-17-14-30(15-18-32)34-26-29-25-31(36(37)38)16-19-33(29)35-22-20-28(21-23-35)27-12-9-8-10-13-27/h8-10,12-19,25-26,28H,2-7,11,20-24H2,1H3/b34-26+
InChIKeyISEKOLBHQQINMY-JJNGWGCYSA-N
XLogP8.86
TPSA67.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.71
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 1-[5-nitro-2-(4-phenylpiperidin-1-yl)phenyl]-N-(4-nonoxyphenyl)methanimine?
The IUPAC name of 1-[5-nitro-2-(4-phenylpiperidin-1-yl)phenyl]-N-(4-nonoxyphenyl)methanimine (CID 98067329) is 1-[5-nitro-2-(4-phenylpiperidin-1-yl)phenyl]-N-(4-nonoxyphenyl)methanimine.
What is the SMILES notation for 1-[5-nitro-2-(4-phenylpiperidin-1-yl)phenyl]-N-(4-nonoxyphenyl)methanimine?
The canonical SMILES for 1-[5-nitro-2-(4-phenylpiperidin-1-yl)phenyl]-N-(4-nonoxyphenyl)methanimine is CCCCCCCCCOc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2N2CCC(c3ccccc3)CC2)cc1.
What is the InChIKey of 1-[5-nitro-2-(4-phenylpiperidin-1-yl)phenyl]-N-(4-nonoxyphenyl)methanimine?
The InChIKey is ISEKOLBHQQINMY-JJNGWGCYSA-N. The full InChI is InChI=1S/C33H41N3O3/c1-2-3-4-5-6-7-11-24-39-32-17-14-30(15-18-32)34-26-29-25-31(36(37)38)16-19-33(29)35-22-20-28(21-23-35)27-12-9-8-10-13-27/h8-10,12-19,25-26,28H,2-7,11,20-24H2,1H3/b34-26+.
What are the key properties of 1-[5-nitro-2-(4-phenylpiperidin-1-yl)phenyl]-N-(4-nonoxyphenyl)methanimine?
1-[5-nitro-2-(4-phenylpiperidin-1-yl)phenyl]-N-(4-nonoxyphenyl)methanimine has a molecular weight of 527.71 g/mol, XLogP of 8.86, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-nitro-2-(4-phenylpiperidin-1-yl)phenyl]-N-(4-nonoxyphenyl)methanimine is sourced from PubChem (CID 98067329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).