N-[3-(ethylamino)-3-methylbutyl]-5-(iodomethyl)-4-methyl-1,2-oxazole-3-carboxamide

C13H22IN3O2 — CID 147930647

IUPACN-[3-(ethylamino)-3-methylbutyl]-5-(iodomethyl)-4-methyl-1,2-oxazole-3-carboxamide
SMILESCCNC(C)(C)CCNC(=O)c1noc(CI)c1C
InChIInChI=1S/C13H22IN3O2/c1-5-16-13(3,4)6-7-15-12(18)11-9(2)10(8-14)19-17-11/h16H,5-8H2,1-4H3,(H,15,18)
InChIKeyIJULEVJWUZEPGM-UHFFFAOYSA-N
MW379.24 g/mol
LogP2.43
Rot. Bonds7

About N-[3-(ethylamino)-3-methylbutyl]-5-(iodomethyl)-4-methyl-1,2-oxazole-3-carboxamide

N-[3-(ethylamino)-3-methylbutyl]-5-(iodomethyl)-4-methyl-1,2-oxazole-3-carboxamide (PubChem CID 147930647) has the molecular formula C13H22IN3O2 and a molecular weight of 379.24 g/mol. Its IUPAC name is N-[3-(ethylamino)-3-methylbutyl]-5-(iodomethyl)-4-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(ethylamino)-3-methylbutyl]-5-(iodomethyl)-4-methyl-1,2-oxazole-3-carboxamide
PubChem CID147930647
Molecular FormulaC13H22IN3O2
Molecular Weight379.24 g/mol
Exact Mass379.08
IUPAC NameN-[3-(ethylamino)-3-methylbutyl]-5-(iodomethyl)-4-methyl-1,2-oxazole-3-carboxamide
SMILESCCNC(C)(C)CCNC(=O)c1noc(CI)c1C
InChIInChI=1S/C13H22IN3O2/c1-5-16-13(3,4)6-7-15-12(18)11-9(2)10(8-14)19-17-11/h16H,5-8H2,1-4H3,(H,15,18)
InChIKeyIJULEVJWUZEPGM-UHFFFAOYSA-N
XLogP2.43
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.24
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(dimethylamino)propyl]-5-(hydroxymethyl)-4-methyl-1,2-oxazole-3-carboxamide
CID 118698826
5-ethyl-4-methyl-N-(3-methyl-3-propyloctan-2-yl)-1,2-oxazole-3-carboxamide
CID 160612046
N-butyl-5-methoxy-4-methyl-1,2-oxazole-3-carboxamide
CID 159486381
N-[3-(dimethylamino)-3-methylpentan-2-yl]-5-(hydroxymethyl)-4-methyl-1,2-oxazole-3-carboxamide
CID 145009091
N-[3-(dimethylamino)-3-methylpentyl]-5-ethyl-4-methyl-1,2-oxazole-3-carboxamide;N-[3-(dimethylamino)-3-methylpentyl]-5-ethyl-1,2-oxazole-3-carboxamide;5-ethyl-N-[3-[ethyl(methyl)amino]-3-methylpentyl]-4-methyl-1,2-oxazole-3-carboxamide;5-ethyl-N-[3-[ethyl(methyl)amino]-3-methylpentyl]-1,2-oxazole-3-carboxamide;5-ethyl-4-methyl-N-[3-methyl-3-[methyl(propyl)amino]butyl]-1,2-oxazole-3-carboxamide;5-ethyl-N-[3-methyl-3-[methyl(propyl)amino]butyl]-1,2-oxazole-3-carboxamide
CID 159831031
N-tert-butyl-4,5-dimethyl-1,2-oxazole-3-carboxamide
CID 110855367
N-(3,3-dimethylhexan-2-yl)-5-ethyl-4-methyl-1,2-oxazole-3-carboxamide;N-(3,3-dimethylhexan-2-yl)-5-ethyl-1,2-oxazole-3-carboxamide
CID 160653600
2-methyl-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]pentanoic acid
CID 43619558
2-(ethylamino)-2-methylpropan-1-ol;1,2,3,4,5,6-hexamethylbenzene;ruthenium(3+)
CID 56947660
N-(4,4-dimethylpentyl)-3-methyl-1,2-oxazole-5-carboxamide
CID 130266249
3-(3,3-dimethylbutylcarbamoyl)-1,2-oxazole-5-carboxylic acid
CID 107370011
4,4-dimethyl-6-[(5-methyl-1,2-oxazole-3-carbonyl)amino]hexanoic acid
CID 65284270

Frequently Asked Questions

What is the IUPAC name of N-[3-(ethylamino)-3-methylbutyl]-5-(iodomethyl)-4-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[3-(ethylamino)-3-methylbutyl]-5-(iodomethyl)-4-methyl-1,2-oxazole-3-carboxamide (CID 147930647) is N-[3-(ethylamino)-3-methylbutyl]-5-(iodomethyl)-4-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[3-(ethylamino)-3-methylbutyl]-5-(iodomethyl)-4-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[3-(ethylamino)-3-methylbutyl]-5-(iodomethyl)-4-methyl-1,2-oxazole-3-carboxamide is CCNC(C)(C)CCNC(=O)c1noc(CI)c1C.
What is the InChIKey of N-[3-(ethylamino)-3-methylbutyl]-5-(iodomethyl)-4-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is IJULEVJWUZEPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22IN3O2/c1-5-16-13(3,4)6-7-15-12(18)11-9(2)10(8-14)19-17-11/h16H,5-8H2,1-4H3,(H,15,18).
What are the key properties of N-[3-(ethylamino)-3-methylbutyl]-5-(iodomethyl)-4-methyl-1,2-oxazole-3-carboxamide?
N-[3-(ethylamino)-3-methylbutyl]-5-(iodomethyl)-4-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 379.24 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(ethylamino)-3-methylbutyl]-5-(iodomethyl)-4-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 147930647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).