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

C23H32N4O5 — CID 3620421

IUPACN-(3-methylbutyl)-2-[[3-methylbutyl-(4-methyl-3-nitrobenzoyl)amino]methyl]-1,3-oxazole-4-carboxamide
SMILESCc1ccc(C(=O)N(CCC(C)C)Cc2nc(C(=O)NCCC(C)C)co2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H32N4O5/c1-15(2)8-10-24-22(28)19-14-32-21(25-19)13-26(11-9-16(3)4)23(29)18-7-6-17(5)20(12-18)27(30)31/h6-7,12,14-16H,8-11,13H2,1-5H3,(H,24,28)
InChIKeyOUIMOURXYAQYHU-UHFFFAOYSA-N
MW444.53 g/mol
LogP4.36
Rot. Bonds11

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

N-(3-methylbutyl)-2-[[3-methylbutyl-(4-methyl-3-nitrobenzoyl)amino]methyl]-1,3-oxazole-4-carboxamide (PubChem CID 3620421) has the molecular formula C23H32N4O5 and a molecular weight of 444.53 g/mol. Its IUPAC name is N-(3-methylbutyl)-2-[[3-methylbutyl-(4-methyl-3-nitrobenzoyl)amino]methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-2-[[3-methylbutyl-(4-methyl-3-nitrobenzoyl)amino]methyl]-1,3-oxazole-4-carboxamide
PubChem CID3620421
Molecular FormulaC23H32N4O5
Molecular Weight444.53 g/mol
Exact Mass444.24
IUPAC NameN-(3-methylbutyl)-2-[[3-methylbutyl-(4-methyl-3-nitrobenzoyl)amino]methyl]-1,3-oxazole-4-carboxamide
SMILESCc1ccc(C(=O)N(CCC(C)C)Cc2nc(C(=O)NCCC(C)C)co2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H32N4O5/c1-15(2)8-10-24-22(28)19-14-32-21(25-19)13-26(11-9-16(3)4)23(29)18-7-6-17(5)20(12-18)27(30)31/h6-7,12,14-16H,8-11,13H2,1-5H3,(H,24,28)
InChIKeyOUIMOURXYAQYHU-UHFFFAOYSA-N
XLogP4.36
TPSA118.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-methylbutyl)-2-[[3-methylbutyl(naphthalene-2-carbonyl)amino]methyl]-1,3-oxazole-4-carboxamide
CID 1198181
2-[[(4-fluorobenzoyl)-(3-methylbutyl)amino]methyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide
CID 5028125
4-methyl-N,N-bis(3-methylbutyl)-3-nitrobenzamide
CID 60520289
2-[[(4-butylbenzoyl)-(3-methylbutyl)amino]methyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide
CID 4044856
2-[[(4-chloro-3-nitrobenzoyl)-(3-methoxypropyl)amino]methyl]-N-(3-methoxypropyl)-1,3-oxazole-4-carboxamide
CID 42766204
methyl 2-[[3-methylbutyl-(4-nitrobenzoyl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 1197489
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
2-[[(4-methyl-3-nitrobenzoyl)-(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 1195958
2-[[(2,4-dimethoxybenzoyl)-(3-methylbutyl)amino]methyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide
CID 5039853
ethyl 2-[[3-methylbutyl-(4-methyl-3-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 1198422
N-(2-methylpropyl)-2-[[2-methylpropyl-(3-nitrobenzoyl)amino]methyl]-1,3-oxazole-4-carboxamide
CID 3643941

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-2-[[3-methylbutyl-(4-methyl-3-nitrobenzoyl)amino]methyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-(3-methylbutyl)-2-[[3-methylbutyl-(4-methyl-3-nitrobenzoyl)amino]methyl]-1,3-oxazole-4-carboxamide (CID 3620421) is N-(3-methylbutyl)-2-[[3-methylbutyl-(4-methyl-3-nitrobenzoyl)amino]methyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-(3-methylbutyl)-2-[[3-methylbutyl-(4-methyl-3-nitrobenzoyl)amino]methyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-(3-methylbutyl)-2-[[3-methylbutyl-(4-methyl-3-nitrobenzoyl)amino]methyl]-1,3-oxazole-4-carboxamide is Cc1ccc(C(=O)N(CCC(C)C)Cc2nc(C(=O)NCCC(C)C)co2)cc1[N+](=O)[O-].
What is the InChIKey of N-(3-methylbutyl)-2-[[3-methylbutyl-(4-methyl-3-nitrobenzoyl)amino]methyl]-1,3-oxazole-4-carboxamide?
The InChIKey is OUIMOURXYAQYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O5/c1-15(2)8-10-24-22(28)19-14-32-21(25-19)13-26(11-9-16(3)4)23(29)18-7-6-17(5)20(12-18)27(30)31/h6-7,12,14-16H,8-11,13H2,1-5H3,(H,24,28).
What are the key properties of N-(3-methylbutyl)-2-[[3-methylbutyl-(4-methyl-3-nitrobenzoyl)amino]methyl]-1,3-oxazole-4-carboxamide?
N-(3-methylbutyl)-2-[[3-methylbutyl-(4-methyl-3-nitrobenzoyl)amino]methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 444.53 g/mol, XLogP of 4.36, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-2-[[3-methylbutyl-(4-methyl-3-nitrobenzoyl)amino]methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 3620421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).