2-amino-1-[4-[4-[(4-fluorophenyl)methoxy]-N-(3-methylbutyl)anilino]piperidin-1-yl]-4-methylpentan-1-one

C29H42FN3O2 — CID 18380742

IUPAC2-amino-1-[4-[4-[(4-fluorophenyl)methoxy]-N-(3-methylbutyl)anilino]piperidin-1-yl]-4-methylpentan-1-one
SMILESCC(C)CCN(c1ccc(OCc2ccc(F)cc2)cc1)C1CCN(C(=O)C(N)CC(C)C)CC1
InChIInChI=1S/C29H42FN3O2/c1-21(2)13-18-33(26-14-16-32(17-15-26)29(34)28(31)19-22(3)4)25-9-11-27(12-10-25)35-20-23-5-7-24(30)8-6-23/h5-12,21-22,26,28H,13-20,31H2,1-4H3
InChIKeyGVONNSGXUXTEIE-UHFFFAOYSA-N
MW483.67 g/mol
LogP5.62
Rot. Bonds11

About 2-amino-1-[4-[4-[(4-fluorophenyl)methoxy]-N-(3-methylbutyl)anilino]piperidin-1-yl]-4-methylpentan-1-one

2-amino-1-[4-[4-[(4-fluorophenyl)methoxy]-N-(3-methylbutyl)anilino]piperidin-1-yl]-4-methylpentan-1-one (PubChem CID 18380742) has the molecular formula C29H42FN3O2 and a molecular weight of 483.67 g/mol. Its IUPAC name is 2-amino-1-[4-[4-[(4-fluorophenyl)methoxy]-N-(3-methylbutyl)anilino]piperidin-1-yl]-4-methylpentan-1-one.

Molecular Properties

Compound Name2-amino-1-[4-[4-[(4-fluorophenyl)methoxy]-N-(3-methylbutyl)anilino]piperidin-1-yl]-4-methylpentan-1-one
PubChem CID18380742
Molecular FormulaC29H42FN3O2
Molecular Weight483.67 g/mol
Exact Mass483.33
IUPAC Name2-amino-1-[4-[4-[(4-fluorophenyl)methoxy]-N-(3-methylbutyl)anilino]piperidin-1-yl]-4-methylpentan-1-one
SMILESCC(C)CCN(c1ccc(OCc2ccc(F)cc2)cc1)C1CCN(C(=O)C(N)CC(C)C)CC1
InChIInChI=1S/C29H42FN3O2/c1-21(2)13-18-33(26-14-16-32(17-15-26)29(34)28(31)19-22(3)4)25-9-11-27(12-10-25)35-20-23-5-7-24(30)8-6-23/h5-12,21-22,26,28H,13-20,31H2,1-4H3
InChIKeyGVONNSGXUXTEIE-UHFFFAOYSA-N
XLogP5.62
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.67
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-[4-[(4-fluorophenyl)methoxy]-N-(3-methylbutyl)anilino]piperidin-1-yl]-4-methylpentan-1-one?
The IUPAC name of 2-amino-1-[4-[4-[(4-fluorophenyl)methoxy]-N-(3-methylbutyl)anilino]piperidin-1-yl]-4-methylpentan-1-one (CID 18380742) is 2-amino-1-[4-[4-[(4-fluorophenyl)methoxy]-N-(3-methylbutyl)anilino]piperidin-1-yl]-4-methylpentan-1-one.
What is the SMILES notation for 2-amino-1-[4-[4-[(4-fluorophenyl)methoxy]-N-(3-methylbutyl)anilino]piperidin-1-yl]-4-methylpentan-1-one?
The canonical SMILES for 2-amino-1-[4-[4-[(4-fluorophenyl)methoxy]-N-(3-methylbutyl)anilino]piperidin-1-yl]-4-methylpentan-1-one is CC(C)CCN(c1ccc(OCc2ccc(F)cc2)cc1)C1CCN(C(=O)C(N)CC(C)C)CC1.
What is the InChIKey of 2-amino-1-[4-[4-[(4-fluorophenyl)methoxy]-N-(3-methylbutyl)anilino]piperidin-1-yl]-4-methylpentan-1-one?
The InChIKey is GVONNSGXUXTEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42FN3O2/c1-21(2)13-18-33(26-14-16-32(17-15-26)29(34)28(31)19-22(3)4)25-9-11-27(12-10-25)35-20-23-5-7-24(30)8-6-23/h5-12,21-22,26,28H,13-20,31H2,1-4H3.
What are the key properties of 2-amino-1-[4-[4-[(4-fluorophenyl)methoxy]-N-(3-methylbutyl)anilino]piperidin-1-yl]-4-methylpentan-1-one?
2-amino-1-[4-[4-[(4-fluorophenyl)methoxy]-N-(3-methylbutyl)anilino]piperidin-1-yl]-4-methylpentan-1-one has a molecular weight of 483.67 g/mol, XLogP of 5.62, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-[4-[(4-fluorophenyl)methoxy]-N-(3-methylbutyl)anilino]piperidin-1-yl]-4-methylpentan-1-one is sourced from PubChem (CID 18380742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).