4-ethyl-7-[4-fluoro-5-(2-methylpiperidin-1-yl)-2-nitro-N-propylanilino]-2,2-dimethylheptan-3-one

C26H42FN3O3 — CID 163918700

IUPAC4-ethyl-7-[4-fluoro-5-(2-methylpiperidin-1-yl)-2-nitro-N-propylanilino]-2,2-dimethylheptan-3-one
SMILESCCCN(CCCC(CC)C(=O)C(C)(C)C)c1cc(N2CCCCC2C)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C26H42FN3O3/c1-7-14-28(15-11-13-20(8-2)25(31)26(4,5)6)23-18-22(21(27)17-24(23)30(32)33)29-16-10-9-12-19(29)3/h17-20H,7-16H2,1-6H3
InChIKeyQYNMJRXUMRKRHD-UHFFFAOYSA-N
MW463.64 g/mol
LogP6.75
Rot. Bonds11

About 4-ethyl-7-[4-fluoro-5-(2-methylpiperidin-1-yl)-2-nitro-N-propylanilino]-2,2-dimethylheptan-3-one

4-ethyl-7-[4-fluoro-5-(2-methylpiperidin-1-yl)-2-nitro-N-propylanilino]-2,2-dimethylheptan-3-one (PubChem CID 163918700) has the molecular formula C26H42FN3O3 and a molecular weight of 463.64 g/mol. Its IUPAC name is 4-ethyl-7-[4-fluoro-5-(2-methylpiperidin-1-yl)-2-nitro-N-propylanilino]-2,2-dimethylheptan-3-one.

Molecular Properties

Compound Name4-ethyl-7-[4-fluoro-5-(2-methylpiperidin-1-yl)-2-nitro-N-propylanilino]-2,2-dimethylheptan-3-one
PubChem CID163918700
Molecular FormulaC26H42FN3O3
Molecular Weight463.64 g/mol
Exact Mass463.32
IUPAC Name4-ethyl-7-[4-fluoro-5-(2-methylpiperidin-1-yl)-2-nitro-N-propylanilino]-2,2-dimethylheptan-3-one
SMILESCCCN(CCCC(CC)C(=O)C(C)(C)C)c1cc(N2CCCCC2C)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C26H42FN3O3/c1-7-14-28(15-11-13-20(8-2)25(31)26(4,5)6)23-18-22(21(27)17-24(23)30(32)33)29-16-10-9-12-19(29)3/h17-20H,7-16H2,1-6H3
InChIKeyQYNMJRXUMRKRHD-UHFFFAOYSA-N
XLogP6.75
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.64
LogP ≤ 56.75
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 4-ethyl-7-[4-fluoro-5-(2-methylpiperidin-1-yl)-2-nitro-N-propylanilino]-2,2-dimethylheptan-3-one?
The IUPAC name of 4-ethyl-7-[4-fluoro-5-(2-methylpiperidin-1-yl)-2-nitro-N-propylanilino]-2,2-dimethylheptan-3-one (CID 163918700) is 4-ethyl-7-[4-fluoro-5-(2-methylpiperidin-1-yl)-2-nitro-N-propylanilino]-2,2-dimethylheptan-3-one.
What is the SMILES notation for 4-ethyl-7-[4-fluoro-5-(2-methylpiperidin-1-yl)-2-nitro-N-propylanilino]-2,2-dimethylheptan-3-one?
The canonical SMILES for 4-ethyl-7-[4-fluoro-5-(2-methylpiperidin-1-yl)-2-nitro-N-propylanilino]-2,2-dimethylheptan-3-one is CCCN(CCCC(CC)C(=O)C(C)(C)C)c1cc(N2CCCCC2C)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 4-ethyl-7-[4-fluoro-5-(2-methylpiperidin-1-yl)-2-nitro-N-propylanilino]-2,2-dimethylheptan-3-one?
The InChIKey is QYNMJRXUMRKRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42FN3O3/c1-7-14-28(15-11-13-20(8-2)25(31)26(4,5)6)23-18-22(21(27)17-24(23)30(32)33)29-16-10-9-12-19(29)3/h17-20H,7-16H2,1-6H3.
What are the key properties of 4-ethyl-7-[4-fluoro-5-(2-methylpiperidin-1-yl)-2-nitro-N-propylanilino]-2,2-dimethylheptan-3-one?
4-ethyl-7-[4-fluoro-5-(2-methylpiperidin-1-yl)-2-nitro-N-propylanilino]-2,2-dimethylheptan-3-one has a molecular weight of 463.64 g/mol, XLogP of 6.75, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-7-[4-fluoro-5-(2-methylpiperidin-1-yl)-2-nitro-N-propylanilino]-2,2-dimethylheptan-3-one is sourced from PubChem (CID 163918700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).