2-[[(4-butylbenzoyl)-(3-methylbutyl)amino]methyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide

C26H39N3O3 — CID 4044856

IUPAC2-[[(4-butylbenzoyl)-(3-methylbutyl)amino]methyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide
SMILESCCCCc1ccc(C(=O)N(CCC(C)C)Cc2nc(C(=O)NCCC(C)C)co2)cc1
InChIInChI=1S/C26H39N3O3/c1-6-7-8-21-9-11-22(12-10-21)26(31)29(16-14-20(4)5)17-24-28-23(18-32-24)25(30)27-15-13-19(2)3/h9-12,18-20H,6-8,13-17H2,1-5H3,(H,27,30)
InChIKeyWMWBTSNJFKLCBG-UHFFFAOYSA-N
MW441.62 g/mol
LogP5.48
Rot. Bonds13

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

2-[[(4-butylbenzoyl)-(3-methylbutyl)amino]methyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide (PubChem CID 4044856) has the molecular formula C26H39N3O3 and a molecular weight of 441.62 g/mol. Its IUPAC name is 2-[[(4-butylbenzoyl)-(3-methylbutyl)amino]methyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[(4-butylbenzoyl)-(3-methylbutyl)amino]methyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide
PubChem CID4044856
Molecular FormulaC26H39N3O3
Molecular Weight441.62 g/mol
Exact Mass441.30
IUPAC Name2-[[(4-butylbenzoyl)-(3-methylbutyl)amino]methyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide
SMILESCCCCc1ccc(C(=O)N(CCC(C)C)Cc2nc(C(=O)NCCC(C)C)co2)cc1
InChIInChI=1S/C26H39N3O3/c1-6-7-8-21-9-11-22(12-10-21)26(31)29(16-14-20(4)5)17-24-28-23(18-32-24)25(30)27-15-13-19(2)3/h9-12,18-20H,6-8,13-17H2,1-5H3,(H,27,30)
InChIKeyWMWBTSNJFKLCBG-UHFFFAOYSA-N
XLogP5.48
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.62
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(4-butylbenzoyl)-propylamino]methyl]-N-propyl-1,3-oxazole-4-carboxamide
CID 3902815
2-[[(4-fluorobenzoyl)-(3-methylbutyl)amino]methyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide
CID 5028125
N-(3-methylbutyl)-2-[[3-methylbutyl(naphthalene-2-carbonyl)amino]methyl]-1,3-oxazole-4-carboxamide
CID 1198181
N-(3-methoxypropyl)-2-[[3-methoxypropyl-(4-pentylbenzoyl)amino]methyl]-1,3-oxazole-4-carboxamide
CID 4690718
N-(3-methylbutyl)-2-[[3-methylbutyl-(4-methyl-3-nitrobenzoyl)amino]methyl]-1,3-oxazole-4-carboxamide
CID 3620421
2-[[(4-methylbenzoyl)-propylamino]methyl]-N-propyl-1,3-oxazole-4-carboxamide
CID 4221423
N-(3-methylbutyl)-2-[[3-methylbutyl(thiophene-2-carbonyl)amino]methyl]-1,3-oxazole-4-carboxamide
CID 1198175
2-[[3,3-dimethylbutanoyl(3-methylbutyl)amino]methyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide
CID 42766400
methyl 2-[[(4-hexylbenzoyl)-propylamino]methyl]-1,3-oxazole-4-carboxylate
CID 4006125
N-[(2S)-butan-2-yl]-2-[[[(2S)-butan-2-yl]-(4-butylbenzoyl)amino]methyl]-1,3-oxazole-4-carboxamide
CID 7301651
2-[[(2,4-dimethoxybenzoyl)-(3-methylbutyl)amino]methyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide
CID 5039853
N-(2-methoxyethyl)-2-[[2-methoxyethyl-(4-methylbenzoyl)amino]methyl]-1,3-oxazole-4-carboxamide
CID 4037478

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-butylbenzoyl)-(3-methylbutyl)amino]methyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[(4-butylbenzoyl)-(3-methylbutyl)amino]methyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide (CID 4044856) is 2-[[(4-butylbenzoyl)-(3-methylbutyl)amino]methyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[(4-butylbenzoyl)-(3-methylbutyl)amino]methyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[(4-butylbenzoyl)-(3-methylbutyl)amino]methyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide is CCCCc1ccc(C(=O)N(CCC(C)C)Cc2nc(C(=O)NCCC(C)C)co2)cc1.
What is the InChIKey of 2-[[(4-butylbenzoyl)-(3-methylbutyl)amino]methyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide?
The InChIKey is WMWBTSNJFKLCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O3/c1-6-7-8-21-9-11-22(12-10-21)26(31)29(16-14-20(4)5)17-24-28-23(18-32-24)25(30)27-15-13-19(2)3/h9-12,18-20H,6-8,13-17H2,1-5H3,(H,27,30).
What are the key properties of 2-[[(4-butylbenzoyl)-(3-methylbutyl)amino]methyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide?
2-[[(4-butylbenzoyl)-(3-methylbutyl)amino]methyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide has a molecular weight of 441.62 g/mol, XLogP of 5.48, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-butylbenzoyl)-(3-methylbutyl)amino]methyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 4044856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).