2-amino-1-[4-[4-[2-(4-fluorophenyl)ethyl]-N-(3-methylbut-2-enyl)anilino]piperidin-1-yl]-3-methylpentan-1-one

C30H42FN3O — CID 18380549

IUPAC2-amino-1-[4-[4-[2-(4-fluorophenyl)ethyl]-N-(3-methylbut-2-enyl)anilino]piperidin-1-yl]-3-methylpentan-1-one
SMILESCCC(C)C(N)C(=O)N1CCC(N(CC=C(C)C)c2ccc(CCc3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C30H42FN3O/c1-5-23(4)29(32)30(35)33-19-17-28(18-20-33)34(21-16-22(2)3)27-14-10-25(11-15-27)7-6-24-8-12-26(31)13-9-24/h8-16,23,28-29H,5-7,17-21,32H2,1-4H3
InChIKeyILYHDOYNUIWNEO-UHFFFAOYSA-N
MW479.68 g/mol
LogP5.75
Rot. Bonds10

About 2-amino-1-[4-[4-[2-(4-fluorophenyl)ethyl]-N-(3-methylbut-2-enyl)anilino]piperidin-1-yl]-3-methylpentan-1-one

2-amino-1-[4-[4-[2-(4-fluorophenyl)ethyl]-N-(3-methylbut-2-enyl)anilino]piperidin-1-yl]-3-methylpentan-1-one (PubChem CID 18380549) has the molecular formula C30H42FN3O and a molecular weight of 479.68 g/mol. Its IUPAC name is 2-amino-1-[4-[4-[2-(4-fluorophenyl)ethyl]-N-(3-methylbut-2-enyl)anilino]piperidin-1-yl]-3-methylpentan-1-one.

Molecular Properties

Compound Name2-amino-1-[4-[4-[2-(4-fluorophenyl)ethyl]-N-(3-methylbut-2-enyl)anilino]piperidin-1-yl]-3-methylpentan-1-one
PubChem CID18380549
Molecular FormulaC30H42FN3O
Molecular Weight479.68 g/mol
Exact Mass479.33
IUPAC Name2-amino-1-[4-[4-[2-(4-fluorophenyl)ethyl]-N-(3-methylbut-2-enyl)anilino]piperidin-1-yl]-3-methylpentan-1-one
SMILESCCC(C)C(N)C(=O)N1CCC(N(CC=C(C)C)c2ccc(CCc3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C30H42FN3O/c1-5-23(4)29(32)30(35)33-19-17-28(18-20-33)34(21-16-22(2)3)27-14-10-25(11-15-27)7-6-24-8-12-26(31)13-9-24/h8-16,23,28-29H,5-7,17-21,32H2,1-4H3
InChIKeyILYHDOYNUIWNEO-UHFFFAOYSA-N
XLogP5.75
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.68
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-[4-[2-(4-fluorophenyl)ethyl]-N-(3-methylbut-2-enyl)anilino]piperidin-1-yl]-3-methylpentan-1-one?
The IUPAC name of 2-amino-1-[4-[4-[2-(4-fluorophenyl)ethyl]-N-(3-methylbut-2-enyl)anilino]piperidin-1-yl]-3-methylpentan-1-one (CID 18380549) is 2-amino-1-[4-[4-[2-(4-fluorophenyl)ethyl]-N-(3-methylbut-2-enyl)anilino]piperidin-1-yl]-3-methylpentan-1-one.
What is the SMILES notation for 2-amino-1-[4-[4-[2-(4-fluorophenyl)ethyl]-N-(3-methylbut-2-enyl)anilino]piperidin-1-yl]-3-methylpentan-1-one?
The canonical SMILES for 2-amino-1-[4-[4-[2-(4-fluorophenyl)ethyl]-N-(3-methylbut-2-enyl)anilino]piperidin-1-yl]-3-methylpentan-1-one is CCC(C)C(N)C(=O)N1CCC(N(CC=C(C)C)c2ccc(CCc3ccc(F)cc3)cc2)CC1.
What is the InChIKey of 2-amino-1-[4-[4-[2-(4-fluorophenyl)ethyl]-N-(3-methylbut-2-enyl)anilino]piperidin-1-yl]-3-methylpentan-1-one?
The InChIKey is ILYHDOYNUIWNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42FN3O/c1-5-23(4)29(32)30(35)33-19-17-28(18-20-33)34(21-16-22(2)3)27-14-10-25(11-15-27)7-6-24-8-12-26(31)13-9-24/h8-16,23,28-29H,5-7,17-21,32H2,1-4H3.
What are the key properties of 2-amino-1-[4-[4-[2-(4-fluorophenyl)ethyl]-N-(3-methylbut-2-enyl)anilino]piperidin-1-yl]-3-methylpentan-1-one?
2-amino-1-[4-[4-[2-(4-fluorophenyl)ethyl]-N-(3-methylbut-2-enyl)anilino]piperidin-1-yl]-3-methylpentan-1-one has a molecular weight of 479.68 g/mol, XLogP of 5.75, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-[4-[2-(4-fluorophenyl)ethyl]-N-(3-methylbut-2-enyl)anilino]piperidin-1-yl]-3-methylpentan-1-one is sourced from PubChem (CID 18380549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).