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

C29H42FN3O2 — CID 18380825

IUPAC2-amino-1-[4-[4-[(4-fluorophenyl)methoxy]-N-(3-methylbutyl)anilino]piperidin-1-yl]-3-methylpentan-1-one
SMILESCCC(C)C(N)C(=O)N1CCC(N(CCC(C)C)c2ccc(OCc3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C29H42FN3O2/c1-5-22(4)28(31)29(34)32-17-15-26(16-18-32)33(19-14-21(2)3)25-10-12-27(13-11-25)35-20-23-6-8-24(30)9-7-23/h6-13,21-22,26,28H,5,14-20,31H2,1-4H3
InChIKeyDIXGDYHYDAKBOB-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]-3-methylpentan-1-one

2-amino-1-[4-[4-[(4-fluorophenyl)methoxy]-N-(3-methylbutyl)anilino]piperidin-1-yl]-3-methylpentan-1-one (PubChem CID 18380825) 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]-3-methylpentan-1-one.

Molecular Properties

Compound Name2-amino-1-[4-[4-[(4-fluorophenyl)methoxy]-N-(3-methylbutyl)anilino]piperidin-1-yl]-3-methylpentan-1-one
PubChem CID18380825
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]-3-methylpentan-1-one
SMILESCCC(C)C(N)C(=O)N1CCC(N(CCC(C)C)c2ccc(OCc3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C29H42FN3O2/c1-5-22(4)28(31)29(34)32-17-15-26(16-18-32)33(19-14-21(2)3)25-10-12-27(13-11-25)35-20-23-6-8-24(30)9-7-23/h6-13,21-22,26,28H,5,14-20,31H2,1-4H3
InChIKeyDIXGDYHYDAKBOB-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]-3-methylpentan-1-one?
The IUPAC name of 2-amino-1-[4-[4-[(4-fluorophenyl)methoxy]-N-(3-methylbutyl)anilino]piperidin-1-yl]-3-methylpentan-1-one (CID 18380825) is 2-amino-1-[4-[4-[(4-fluorophenyl)methoxy]-N-(3-methylbutyl)anilino]piperidin-1-yl]-3-methylpentan-1-one.
What is the SMILES notation for 2-amino-1-[4-[4-[(4-fluorophenyl)methoxy]-N-(3-methylbutyl)anilino]piperidin-1-yl]-3-methylpentan-1-one?
The canonical SMILES for 2-amino-1-[4-[4-[(4-fluorophenyl)methoxy]-N-(3-methylbutyl)anilino]piperidin-1-yl]-3-methylpentan-1-one is CCC(C)C(N)C(=O)N1CCC(N(CCC(C)C)c2ccc(OCc3ccc(F)cc3)cc2)CC1.
What is the InChIKey of 2-amino-1-[4-[4-[(4-fluorophenyl)methoxy]-N-(3-methylbutyl)anilino]piperidin-1-yl]-3-methylpentan-1-one?
The InChIKey is DIXGDYHYDAKBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42FN3O2/c1-5-22(4)28(31)29(34)32-17-15-26(16-18-32)33(19-14-21(2)3)25-10-12-27(13-11-25)35-20-23-6-8-24(30)9-7-23/h6-13,21-22,26,28H,5,14-20,31H2,1-4H3.
What are the key properties of 2-amino-1-[4-[4-[(4-fluorophenyl)methoxy]-N-(3-methylbutyl)anilino]piperidin-1-yl]-3-methylpentan-1-one?
2-amino-1-[4-[4-[(4-fluorophenyl)methoxy]-N-(3-methylbutyl)anilino]piperidin-1-yl]-3-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]-3-methylpentan-1-one is sourced from PubChem (CID 18380825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).