N-[3-methyl-1-oxo-1-(4-phenoxyanilino)butan-2-yl]decanamide

C27H38N2O3 — CID 42703808

IUPACN-[3-methyl-1-oxo-1-(4-phenoxyanilino)butan-2-yl]decanamide
SMILESCCCCCCCCCC(=O)NC(C(=O)Nc1ccc(Oc2ccccc2)cc1)C(C)C
InChIInChI=1S/C27H38N2O3/c1-4-5-6-7-8-9-13-16-25(30)29-26(21(2)3)27(31)28-22-17-19-24(20-18-22)32-23-14-11-10-12-15-23/h10-12,14-15,17-21,26H,4-9,13,16H2,1-3H3,(H,28,31)(H,29,30)
InChIKeyWSIYSKZLUUYSBG-UHFFFAOYSA-N
MW438.61 g/mol
LogP6.70
Rot. Bonds14

About N-[3-methyl-1-oxo-1-(4-phenoxyanilino)butan-2-yl]decanamide

N-[3-methyl-1-oxo-1-(4-phenoxyanilino)butan-2-yl]decanamide (PubChem CID 42703808) has the molecular formula C27H38N2O3 and a molecular weight of 438.61 g/mol. Its IUPAC name is N-[3-methyl-1-oxo-1-(4-phenoxyanilino)butan-2-yl]decanamide.

Molecular Properties

Compound NameN-[3-methyl-1-oxo-1-(4-phenoxyanilino)butan-2-yl]decanamide
PubChem CID42703808
Molecular FormulaC27H38N2O3
Molecular Weight438.61 g/mol
Exact Mass438.29
IUPAC NameN-[3-methyl-1-oxo-1-(4-phenoxyanilino)butan-2-yl]decanamide
SMILESCCCCCCCCCC(=O)NC(C(=O)Nc1ccc(Oc2ccccc2)cc1)C(C)C
InChIInChI=1S/C27H38N2O3/c1-4-5-6-7-8-9-13-16-25(30)29-26(21(2)3)27(31)28-22-17-19-24(20-18-22)32-23-14-11-10-12-15-23/h10-12,14-15,17-21,26H,4-9,13,16H2,1-3H3,(H,28,31)(H,29,30)
InChIKeyWSIYSKZLUUYSBG-UHFFFAOYSA-N
XLogP6.70
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-methyl-1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]nonanamide
CID 42703790
N-[4-[4-(heptanoylamino)phenoxy]phenyl]heptanamide
CID 3351099
N-[(2S,3S)-1-(4-ethynylanilino)-3-methyl-1-oxopentan-2-yl]undecanamide
CID 59008327
N-[3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]nonanamide
CID 4122363
(2S)-2-[[(2S)-3-methyl-2-(octanoylamino)butanoyl]amino]-3-phenylpropanoic acid
CID 139697253
3-methyl-N-(4-methylphenyl)-2-[(2-phenylacetyl)amino]butanamide
CID 71534500
N-[3-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]octanamide
CID 42703705
N-phenylheptatetracontanamide
CID 150503307
(2S)-3-methyl-2-(tetracosanoylamino)butanoic acid
CID 171117118
2-(hexadecanoylamino)-3-methylbutanoic acid
CID 3687398
N-phenylpentacosanamide
CID 19025260
(2R)-3-methyl-2-(nonanoylamino)butanoic acid
CID 79010632

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-1-oxo-1-(4-phenoxyanilino)butan-2-yl]decanamide?
The IUPAC name of N-[3-methyl-1-oxo-1-(4-phenoxyanilino)butan-2-yl]decanamide (CID 42703808) is N-[3-methyl-1-oxo-1-(4-phenoxyanilino)butan-2-yl]decanamide.
What is the SMILES notation for N-[3-methyl-1-oxo-1-(4-phenoxyanilino)butan-2-yl]decanamide?
The canonical SMILES for N-[3-methyl-1-oxo-1-(4-phenoxyanilino)butan-2-yl]decanamide is CCCCCCCCCC(=O)NC(C(=O)Nc1ccc(Oc2ccccc2)cc1)C(C)C.
What is the InChIKey of N-[3-methyl-1-oxo-1-(4-phenoxyanilino)butan-2-yl]decanamide?
The InChIKey is WSIYSKZLUUYSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O3/c1-4-5-6-7-8-9-13-16-25(30)29-26(21(2)3)27(31)28-22-17-19-24(20-18-22)32-23-14-11-10-12-15-23/h10-12,14-15,17-21,26H,4-9,13,16H2,1-3H3,(H,28,31)(H,29,30).
What are the key properties of N-[3-methyl-1-oxo-1-(4-phenoxyanilino)butan-2-yl]decanamide?
N-[3-methyl-1-oxo-1-(4-phenoxyanilino)butan-2-yl]decanamide has a molecular weight of 438.61 g/mol, XLogP of 6.70, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-1-oxo-1-(4-phenoxyanilino)butan-2-yl]decanamide is sourced from PubChem (CID 42703808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).