3-[N-acetyl-2,6-di(propan-2-yl)anilino]-N-[(4-fluorophenyl)methyl]propanamide

C24H31FN2O2 — CID 113133128

IUPAC3-[N-acetyl-2,6-di(propan-2-yl)anilino]-N-[(4-fluorophenyl)methyl]propanamide
SMILESCC(=O)N(CCC(=O)NCc1ccc(F)cc1)c1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C24H31FN2O2/c1-16(2)21-7-6-8-22(17(3)4)24(21)27(18(5)28)14-13-23(29)26-15-19-9-11-20(25)12-10-19/h6-12,16-17H,13-15H2,1-5H3,(H,26,29)
InChIKeyYTDXMPHNVPCWQX-UHFFFAOYSA-N
MW398.52 g/mol
LogP5.13
Rot. Bonds8

About 3-[N-acetyl-2,6-di(propan-2-yl)anilino]-N-[(4-fluorophenyl)methyl]propanamide

3-[N-acetyl-2,6-di(propan-2-yl)anilino]-N-[(4-fluorophenyl)methyl]propanamide (PubChem CID 113133128) has the molecular formula C24H31FN2O2 and a molecular weight of 398.52 g/mol. Its IUPAC name is 3-[N-acetyl-2,6-di(propan-2-yl)anilino]-N-[(4-fluorophenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[N-acetyl-2,6-di(propan-2-yl)anilino]-N-[(4-fluorophenyl)methyl]propanamide
PubChem CID113133128
Molecular FormulaC24H31FN2O2
Molecular Weight398.52 g/mol
Exact Mass398.24
IUPAC Name3-[N-acetyl-2,6-di(propan-2-yl)anilino]-N-[(4-fluorophenyl)methyl]propanamide
SMILESCC(=O)N(CCC(=O)NCc1ccc(F)cc1)c1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C24H31FN2O2/c1-16(2)21-7-6-8-22(17(3)4)24(21)27(18(5)28)14-13-23(29)26-15-19-9-11-20(25)12-10-19/h6-12,16-17H,13-15H2,1-5H3,(H,26,29)
InChIKeyYTDXMPHNVPCWQX-UHFFFAOYSA-N
XLogP5.13
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.52
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[N-acetyl-2,6-di(propan-2-yl)anilino]-N-(furan-2-ylmethyl)propanamide
CID 113133120
methyl 2-[acetyl-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]amino]benzoate
CID 113131230
N-[2-[N-acetyl-2,6-di(propan-2-yl)anilino]ethyl]pentanamide
CID 113063100
3-(N-acetyl-4-fluoroanilino)-N-(pyridin-4-ylmethyl)propanamide
CID 113126859
3-(N-acetyl-2-methyl-6-propan-2-ylanilino)-N-[2-(dimethylamino)ethyl]propanamide
CID 113126259
3-(N-acetyl-3-fluoroanilino)-N-[(4-chlorophenyl)methyl]propanamide
CID 113132367
2-[N-acetyl-2,6-di(propan-2-yl)anilino]-N-[(2-fluorophenyl)methyl]acetamide
CID 113178572
3-(N-acetyl-2,6-difluoroanilino)-N-(2-propan-2-ylphenyl)propanamide
CID 113135416
3-[acetyl(pyridin-2-ylmethyl)amino]-N-[(4-fluorophenyl)methyl]propanamide
CID 113120177
3-(N-acetyl-2-fluoroanilino)-N-benzylpropanamide
CID 113126653
3-(N-acetyl-2-propan-2-ylanilino)-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 113125690
2-(N-acetyl-3-fluoroanilino)-N-[(4-fluorophenyl)methyl]acetamide
CID 113177593

Frequently Asked Questions

What is the IUPAC name of 3-[N-acetyl-2,6-di(propan-2-yl)anilino]-N-[(4-fluorophenyl)methyl]propanamide?
The IUPAC name of 3-[N-acetyl-2,6-di(propan-2-yl)anilino]-N-[(4-fluorophenyl)methyl]propanamide (CID 113133128) is 3-[N-acetyl-2,6-di(propan-2-yl)anilino]-N-[(4-fluorophenyl)methyl]propanamide.
What is the SMILES notation for 3-[N-acetyl-2,6-di(propan-2-yl)anilino]-N-[(4-fluorophenyl)methyl]propanamide?
The canonical SMILES for 3-[N-acetyl-2,6-di(propan-2-yl)anilino]-N-[(4-fluorophenyl)methyl]propanamide is CC(=O)N(CCC(=O)NCc1ccc(F)cc1)c1c(C(C)C)cccc1C(C)C.
What is the InChIKey of 3-[N-acetyl-2,6-di(propan-2-yl)anilino]-N-[(4-fluorophenyl)methyl]propanamide?
The InChIKey is YTDXMPHNVPCWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN2O2/c1-16(2)21-7-6-8-22(17(3)4)24(21)27(18(5)28)14-13-23(29)26-15-19-9-11-20(25)12-10-19/h6-12,16-17H,13-15H2,1-5H3,(H,26,29).
What are the key properties of 3-[N-acetyl-2,6-di(propan-2-yl)anilino]-N-[(4-fluorophenyl)methyl]propanamide?
3-[N-acetyl-2,6-di(propan-2-yl)anilino]-N-[(4-fluorophenyl)methyl]propanamide has a molecular weight of 398.52 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-acetyl-2,6-di(propan-2-yl)anilino]-N-[(4-fluorophenyl)methyl]propanamide is sourced from PubChem (CID 113133128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).