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

C22H32N4O3 — CID 1195838

IUPAC2-[[(3,4-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide
SMILESCc1ccc(NC(=O)N(Cc2nc(C(=O)NCC(C)C)co2)CC(C)C)cc1C
InChIInChI=1S/C22H32N4O3/c1-14(2)10-23-21(27)19-13-29-20(25-19)12-26(11-15(3)4)22(28)24-18-8-7-16(5)17(6)9-18/h7-9,13-15H,10-12H2,1-6H3,(H,23,27)(H,24,28)
InChIKeyQYDKLRPIIAKFQW-UHFFFAOYSA-N
MW400.52 g/mol
LogP4.37
Rot. Bonds8

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

2-[[(3,4-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide (PubChem CID 1195838) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is 2-[[(3,4-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[(3,4-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide
PubChem CID1195838
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC Name2-[[(3,4-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide
SMILESCc1ccc(NC(=O)N(Cc2nc(C(=O)NCC(C)C)co2)CC(C)C)cc1C
InChIInChI=1S/C22H32N4O3/c1-14(2)10-23-21(27)19-13-29-20(25-19)12-26(11-15(3)4)22(28)24-18-8-7-16(5)17(6)9-18/h7-9,13-15H,10-12H2,1-6H3,(H,23,27)(H,24,28)
InChIKeyQYDKLRPIIAKFQW-UHFFFAOYSA-N
XLogP4.37
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-methylpropyl)-2-[[2-methylpropyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 1195819
N-(2-methylpropyl)-2-[[2-methylpropyl-[(4-nitrophenyl)carbamoyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 3531368
2-[[(4-ethoxyphenyl)carbamoyl-(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide
CID 3676740
2-[[(2-bromophenyl)carbamoyl-(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide
CID 1195825
2-[[butanoyl(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide
CID 4677141
2-[[cyclohexylcarbamoyl(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide
CID 1195816
N-(2-methylpropyl)-2-[[2-methylpropyl(pentanoyl)amino]methyl]-1,3-oxazole-4-carboxamide
CID 5015669
2-[[1-adamantylcarbamoyl(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide
CID 4667767
N-(2-methylpropyl)-2-[[2-methylpropyl(octanoyl)amino]methyl]-1,3-oxazole-4-carboxamide
CID 3890985
N-(2-methylpropyl)-2-[[2-methylpropyl-(3-nitrobenzoyl)amino]methyl]-1,3-oxazole-4-carboxamide
CID 3643941
2-[[(2,4-dimethylphenyl)methyl-[(2R)-3-methylbutan-2-yl]amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide
CID 93155511
2-(methylaminomethyl)-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide
CID 3549380

Frequently Asked Questions

What is the IUPAC name of 2-[[(3,4-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[(3,4-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide (CID 1195838) is 2-[[(3,4-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[(3,4-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[(3,4-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide is Cc1ccc(NC(=O)N(Cc2nc(C(=O)NCC(C)C)co2)CC(C)C)cc1C.
What is the InChIKey of 2-[[(3,4-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide?
The InChIKey is QYDKLRPIIAKFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3/c1-14(2)10-23-21(27)19-13-29-20(25-19)12-26(11-15(3)4)22(28)24-18-8-7-16(5)17(6)9-18/h7-9,13-15H,10-12H2,1-6H3,(H,23,27)(H,24,28).
What are the key properties of 2-[[(3,4-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide?
2-[[(3,4-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide has a molecular weight of 400.52 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3,4-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 1195838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).