2-[4-[(2,4-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-N-[(3-fluorophenyl)methyl]acetamide

C24H31FN2O3 — CID 132766405

IUPAC2-[4-[(2,4-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-N-[(3-fluorophenyl)methyl]acetamide
SMILESCc1ccc(OCC2(O)CCCN(CC(=O)NCc3cccc(F)c3)CC2)c(C)c1
InChIInChI=1S/C24H31FN2O3/c1-18-7-8-22(19(2)13-18)30-17-24(29)9-4-11-27(12-10-24)16-23(28)26-15-20-5-3-6-21(25)14-20/h3,5-8,13-14,29H,4,9-12,15-17H2,1-2H3,(H,26,28)
InChIKeyITLIASLVQGIYGD-UHFFFAOYSA-N
MW414.52 g/mol
LogP3.35
Rot. Bonds7

About 2-[4-[(2,4-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-N-[(3-fluorophenyl)methyl]acetamide

2-[4-[(2,4-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-N-[(3-fluorophenyl)methyl]acetamide (PubChem CID 132766405) has the molecular formula C24H31FN2O3 and a molecular weight of 414.52 g/mol. Its IUPAC name is 2-[4-[(2,4-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-N-[(3-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-[(2,4-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-N-[(3-fluorophenyl)methyl]acetamide
PubChem CID132766405
Molecular FormulaC24H31FN2O3
Molecular Weight414.52 g/mol
Exact Mass414.23
IUPAC Name2-[4-[(2,4-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-N-[(3-fluorophenyl)methyl]acetamide
SMILESCc1ccc(OCC2(O)CCCN(CC(=O)NCc3cccc(F)c3)CC2)c(C)c1
InChIInChI=1S/C24H31FN2O3/c1-18-7-8-22(19(2)13-18)30-17-24(29)9-4-11-27(12-10-24)16-23(28)26-15-20-5-3-6-21(25)14-20/h3,5-8,13-14,29H,4,9-12,15-17H2,1-2H3,(H,26,28)
InChIKeyITLIASLVQGIYGD-UHFFFAOYSA-N
XLogP3.35
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.52
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-N-(2-methyl-1-phenylpropan-2-yl)acetamide
CID 129457016
2-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-N-[(3-fluorophenyl)methyl]acetamide
CID 132766898
2-[3-[(2-chloro-5-methylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 132766579
N-[(3-methylphenyl)methyl]-2-pyrrolidin-1-ylacetamide
CID 110687973
4-[(2,4-dimethylphenoxy)methyl]-1-[(4-hydroxyphenyl)methyl]azepan-4-ol
CID 132764990
2-[(4S)-4-[(2-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 129454842
4-[(2,4-dimethylphenoxy)methyl]-1-[[3-(2-piperidin-1-ylethoxy)phenyl]methyl]azepan-4-ol
CID 132767721
2-(1,4-diazepan-1-yl)-N-[(3-fluorophenyl)methyl]acetamide
CID 62838248
4-[(2,4-dimethylphenoxy)methyl]-1-[[3-(2-piperidin-1-ylethoxy)phenyl]methyl]piperidin-4-ol
CID 155993036
N-[(3-fluoro-4-methylphenyl)methyl]-2-(3-hydroxy-3-methylpiperidin-1-yl)acetamide
CID 115874067
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-[(2-chloro-5-methylphenoxy)methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 132767208
4-[2-(ethylamino)-2-oxoethyl]-N-[(3-fluorophenyl)methyl]piperazine-1-carboxamide
CID 52581037

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,4-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-N-[(3-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[4-[(2,4-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-N-[(3-fluorophenyl)methyl]acetamide (CID 132766405) is 2-[4-[(2,4-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-N-[(3-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[4-[(2,4-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-N-[(3-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[4-[(2,4-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-N-[(3-fluorophenyl)methyl]acetamide is Cc1ccc(OCC2(O)CCCN(CC(=O)NCc3cccc(F)c3)CC2)c(C)c1.
What is the InChIKey of 2-[4-[(2,4-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-N-[(3-fluorophenyl)methyl]acetamide?
The InChIKey is ITLIASLVQGIYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN2O3/c1-18-7-8-22(19(2)13-18)30-17-24(29)9-4-11-27(12-10-24)16-23(28)26-15-20-5-3-6-21(25)14-20/h3,5-8,13-14,29H,4,9-12,15-17H2,1-2H3,(H,26,28).
What are the key properties of 2-[4-[(2,4-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-N-[(3-fluorophenyl)methyl]acetamide?
2-[4-[(2,4-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-N-[(3-fluorophenyl)methyl]acetamide has a molecular weight of 414.52 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,4-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-N-[(3-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 132766405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).