N-[(5-fluoro-3-pyridinyl)methyl]-2-(2-methyl-2-propyl-4-pyridin-2-yloxan-4-yl)ethanamine

C22H30FN3O — CID 145335754

IUPACN-[(5-fluoro-3-pyridinyl)methyl]-2-(2-methyl-2-propyl-4-pyridin-2-yloxan-4-yl)ethanamine
SMILESCCCC1(C)CC(CCNCc2cncc(F)c2)(c2ccccn2)CCO1
InChIInChI=1S/C22H30FN3O/c1-3-7-21(2)17-22(9-12-27-21,20-6-4-5-10-26-20)8-11-24-14-18-13-19(23)16-25-15-18/h4-6,10,13,15-16,24H,3,7-9,11-12,14,17H2,1-2H3
InChIKeyVIVZXRGJUUUOFV-UHFFFAOYSA-N
MW371.50 g/mol
LogP4.40
Rot. Bonds8

About N-[(5-fluoro-3-pyridinyl)methyl]-2-(2-methyl-2-propyl-4-pyridin-2-yloxan-4-yl)ethanamine

N-[(5-fluoro-3-pyridinyl)methyl]-2-(2-methyl-2-propyl-4-pyridin-2-yloxan-4-yl)ethanamine (PubChem CID 145335754) has the molecular formula C22H30FN3O and a molecular weight of 371.50 g/mol. Its IUPAC name is N-[(5-fluoro-3-pyridinyl)methyl]-2-(2-methyl-2-propyl-4-pyridin-2-yloxan-4-yl)ethanamine.

Molecular Properties

Compound NameN-[(5-fluoro-3-pyridinyl)methyl]-2-(2-methyl-2-propyl-4-pyridin-2-yloxan-4-yl)ethanamine
PubChem CID145335754
Molecular FormulaC22H30FN3O
Molecular Weight371.50 g/mol
Exact Mass371.24
IUPAC NameN-[(5-fluoro-3-pyridinyl)methyl]-2-(2-methyl-2-propyl-4-pyridin-2-yloxan-4-yl)ethanamine
SMILESCCCC1(C)CC(CCNCc2cncc(F)c2)(c2ccccn2)CCO1
InChIInChI=1S/C22H30FN3O/c1-3-7-21(2)17-22(9-12-27-21,20-6-4-5-10-26-20)8-11-24-14-18-13-19(23)16-25-15-18/h4-6,10,13,15-16,24H,3,7-9,11-12,14,17H2,1-2H3
InChIKeyVIVZXRGJUUUOFV-UHFFFAOYSA-N
XLogP4.40
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[(5-fluoro-3-pyridinyl)methyl]-2-(2-methyl-2-propyl-4-pyridin-2-yloxan-4-yl)ethanamine with MolForge

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Launch Full Analysis

Related Compounds

MOR agonist-1
CID 153027560
N-(pyrazin-2-ylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
CID 68314000
N-(pyridin-3-ylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
CID 68314236
N-(pyridin-2-ylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
CID 68314457
N-benzyl-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine
CID 72712153
N-[(2-chlorophenyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
CID 72712155
N-[(3-chlorophenyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
CID 72712157
N-(cyclopentylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
CID 72712592
N-benzyl-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
CID 72713191
N-benzyl-2-[(9S)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
CID 72713193
US11124523, Example (+)-28b
CID 147489994
US11124523, Example (+)-22
CID 148173955

Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-3-pyridinyl)methyl]-2-(2-methyl-2-propyl-4-pyridin-2-yloxan-4-yl)ethanamine?
The IUPAC name of N-[(5-fluoro-3-pyridinyl)methyl]-2-(2-methyl-2-propyl-4-pyridin-2-yloxan-4-yl)ethanamine (CID 145335754) is N-[(5-fluoro-3-pyridinyl)methyl]-2-(2-methyl-2-propyl-4-pyridin-2-yloxan-4-yl)ethanamine.
What is the SMILES notation for N-[(5-fluoro-3-pyridinyl)methyl]-2-(2-methyl-2-propyl-4-pyridin-2-yloxan-4-yl)ethanamine?
The canonical SMILES for N-[(5-fluoro-3-pyridinyl)methyl]-2-(2-methyl-2-propyl-4-pyridin-2-yloxan-4-yl)ethanamine is CCCC1(C)CC(CCNCc2cncc(F)c2)(c2ccccn2)CCO1.
What is the InChIKey of N-[(5-fluoro-3-pyridinyl)methyl]-2-(2-methyl-2-propyl-4-pyridin-2-yloxan-4-yl)ethanamine?
The InChIKey is VIVZXRGJUUUOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN3O/c1-3-7-21(2)17-22(9-12-27-21,20-6-4-5-10-26-20)8-11-24-14-18-13-19(23)16-25-15-18/h4-6,10,13,15-16,24H,3,7-9,11-12,14,17H2,1-2H3.
What are the key properties of N-[(5-fluoro-3-pyridinyl)methyl]-2-(2-methyl-2-propyl-4-pyridin-2-yloxan-4-yl)ethanamine?
N-[(5-fluoro-3-pyridinyl)methyl]-2-(2-methyl-2-propyl-4-pyridin-2-yloxan-4-yl)ethanamine has a molecular weight of 371.50 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-3-pyridinyl)methyl]-2-(2-methyl-2-propyl-4-pyridin-2-yloxan-4-yl)ethanamine is sourced from PubChem (CID 145335754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).