N-[1-(2-aminophenyl)-1,4-dioxopentan-3-yl]hexadecanamide

C27H44N2O3 — CID 171088550

IUPACN-[1-(2-aminophenyl)-1,4-dioxopentan-3-yl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)NC(CC(=O)c1ccccc1N)C(C)=O
InChIInChI=1S/C27H44N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-27(32)29-25(22(2)30)21-26(31)23-18-16-17-19-24(23)28/h16-19,25H,3-15,20-21,28H2,1-2H3,(H,29,32)
InChIKeyGVJJPOSEOILZCY-UHFFFAOYSA-N
MW444.66 g/mol
LogP6.40
Rot. Bonds19

About N-[1-(2-aminophenyl)-1,4-dioxopentan-3-yl]hexadecanamide

N-[1-(2-aminophenyl)-1,4-dioxopentan-3-yl]hexadecanamide (PubChem CID 171088550) has the molecular formula C27H44N2O3 and a molecular weight of 444.66 g/mol. Its IUPAC name is N-[1-(2-aminophenyl)-1,4-dioxopentan-3-yl]hexadecanamide.

Molecular Properties

Compound NameN-[1-(2-aminophenyl)-1,4-dioxopentan-3-yl]hexadecanamide
PubChem CID171088550
Molecular FormulaC27H44N2O3
Molecular Weight444.66 g/mol
Exact Mass444.34
IUPAC NameN-[1-(2-aminophenyl)-1,4-dioxopentan-3-yl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)NC(CC(=O)c1ccccc1N)C(C)=O
InChIInChI=1S/C27H44N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-27(32)29-25(22(2)30)21-26(31)23-18-16-17-19-24(23)28/h16-19,25H,3-15,20-21,28H2,1-2H3,(H,29,32)
InChIKeyGVJJPOSEOILZCY-UHFFFAOYSA-N
XLogP6.40
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.66
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-aminophenyl)pentadecan-1-one
CID 101449964
1-(2-aminophenyl)octan-1-one
CID 64829239
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]octadecanamide
CID 54545084
1-(2,3-diaminophenyl)octadecan-1-one
CID 68839218
4-(2-aminophenyl)-2-(methylamino)-4-oxobutanoic acid
CID 130357697
N-(2-aminophenyl)octadecanamide
CID 68839220
2-(dodecanoylamino)-3-phenylpropanoic acid
CID 14509918
3-phenyl-2-(undecanoylamino)propanoic acid
CID 71318408
(2R)-2-(dodecanoylamino)-3-phenylpropanoic acid
CID 10936951
(2S)-2-(nonadecanoylamino)-3-phenylpropanoic acid
CID 171116992
4-amino-3-(hexadecanoylamino)-4-oxobutanoic acid
CID 91591572
(2S)-2-(decanoylamino)butanediamide
CID 54547398

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-aminophenyl)-1,4-dioxopentan-3-yl]hexadecanamide?
The IUPAC name of N-[1-(2-aminophenyl)-1,4-dioxopentan-3-yl]hexadecanamide (CID 171088550) is N-[1-(2-aminophenyl)-1,4-dioxopentan-3-yl]hexadecanamide.
What is the SMILES notation for N-[1-(2-aminophenyl)-1,4-dioxopentan-3-yl]hexadecanamide?
The canonical SMILES for N-[1-(2-aminophenyl)-1,4-dioxopentan-3-yl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)NC(CC(=O)c1ccccc1N)C(C)=O.
What is the InChIKey of N-[1-(2-aminophenyl)-1,4-dioxopentan-3-yl]hexadecanamide?
The InChIKey is GVJJPOSEOILZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-27(32)29-25(22(2)30)21-26(31)23-18-16-17-19-24(23)28/h16-19,25H,3-15,20-21,28H2,1-2H3,(H,29,32).
What are the key properties of N-[1-(2-aminophenyl)-1,4-dioxopentan-3-yl]hexadecanamide?
N-[1-(2-aminophenyl)-1,4-dioxopentan-3-yl]hexadecanamide has a molecular weight of 444.66 g/mol, XLogP of 6.40, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-aminophenyl)-1,4-dioxopentan-3-yl]hexadecanamide is sourced from PubChem (CID 171088550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).