N-(2-methylpropyl)-2-[[2-methylpropyl(octanoyl)amino]methyl]-1,3-oxazole-4-carboxamide

C21H37N3O3 — CID 3890985

IUPACN-(2-methylpropyl)-2-[[2-methylpropyl(octanoyl)amino]methyl]-1,3-oxazole-4-carboxamide
SMILESCCCCCCCC(=O)N(Cc1nc(C(=O)NCC(C)C)co1)CC(C)C
InChIInChI=1S/C21H37N3O3/c1-6-7-8-9-10-11-20(25)24(13-17(4)5)14-19-23-18(15-27-19)21(26)22-12-16(2)3/h15-17H,6-14H2,1-5H3,(H,22,26)
InChIKeyFCETXTCGLAWFCY-UHFFFAOYSA-N
MW379.55 g/mol
LogP4.41
Rot. Bonds13

About N-(2-methylpropyl)-2-[[2-methylpropyl(octanoyl)amino]methyl]-1,3-oxazole-4-carboxamide

N-(2-methylpropyl)-2-[[2-methylpropyl(octanoyl)amino]methyl]-1,3-oxazole-4-carboxamide (PubChem CID 3890985) has the molecular formula C21H37N3O3 and a molecular weight of 379.55 g/mol. Its IUPAC name is N-(2-methylpropyl)-2-[[2-methylpropyl(octanoyl)amino]methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-2-[[2-methylpropyl(octanoyl)amino]methyl]-1,3-oxazole-4-carboxamide
PubChem CID3890985
Molecular FormulaC21H37N3O3
Molecular Weight379.55 g/mol
Exact Mass379.28
IUPAC NameN-(2-methylpropyl)-2-[[2-methylpropyl(octanoyl)amino]methyl]-1,3-oxazole-4-carboxamide
SMILESCCCCCCCC(=O)N(Cc1nc(C(=O)NCC(C)C)co1)CC(C)C
InChIInChI=1S/C21H37N3O3/c1-6-7-8-9-10-11-20(25)24(13-17(4)5)14-19-23-18(15-27-19)21(26)22-12-16(2)3/h15-17H,6-14H2,1-5H3,(H,22,26)
InChIKeyFCETXTCGLAWFCY-UHFFFAOYSA-N
XLogP4.41
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.55
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-2-[[2-methylpropyl(octanoyl)amino]methyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-(2-methylpropyl)-2-[[2-methylpropyl(octanoyl)amino]methyl]-1,3-oxazole-4-carboxamide (CID 3890985) is N-(2-methylpropyl)-2-[[2-methylpropyl(octanoyl)amino]methyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-(2-methylpropyl)-2-[[2-methylpropyl(octanoyl)amino]methyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-(2-methylpropyl)-2-[[2-methylpropyl(octanoyl)amino]methyl]-1,3-oxazole-4-carboxamide is CCCCCCCC(=O)N(Cc1nc(C(=O)NCC(C)C)co1)CC(C)C.
What is the InChIKey of N-(2-methylpropyl)-2-[[2-methylpropyl(octanoyl)amino]methyl]-1,3-oxazole-4-carboxamide?
The InChIKey is FCETXTCGLAWFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3O3/c1-6-7-8-9-10-11-20(25)24(13-17(4)5)14-19-23-18(15-27-19)21(26)22-12-16(2)3/h15-17H,6-14H2,1-5H3,(H,22,26).
What are the key properties of N-(2-methylpropyl)-2-[[2-methylpropyl(octanoyl)amino]methyl]-1,3-oxazole-4-carboxamide?
N-(2-methylpropyl)-2-[[2-methylpropyl(octanoyl)amino]methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 379.55 g/mol, XLogP of 4.41, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-2-[[2-methylpropyl(octanoyl)amino]methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 3890985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).