2-[[(3-chloro-2,2-dimethylpropanoyl)-(3-ethoxypropyl)amino]methyl]-N-(3-ethoxypropyl)-1,3-oxazole-4-carboxamide

C20H34ClN3O5 — CID 3645479

IUPAC2-[[(3-chloro-2,2-dimethylpropanoyl)-(3-ethoxypropyl)amino]methyl]-N-(3-ethoxypropyl)-1,3-oxazole-4-carboxamide
SMILESCCOCCCNC(=O)c1coc(CN(CCCOCC)C(=O)C(C)(C)CCl)n1
InChIInChI=1S/C20H34ClN3O5/c1-5-27-11-7-9-22-18(25)16-14-29-17(23-16)13-24(10-8-12-28-6-2)19(26)20(3,4)15-21/h14H,5-13,15H2,1-4H3,(H,22,25)
InChIKeyXLFIQUQEXNHJLW-UHFFFAOYSA-N
MW431.96 g/mol
LogP2.85
Rot. Bonds15

About 2-[[(3-chloro-2,2-dimethylpropanoyl)-(3-ethoxypropyl)amino]methyl]-N-(3-ethoxypropyl)-1,3-oxazole-4-carboxamide

2-[[(3-chloro-2,2-dimethylpropanoyl)-(3-ethoxypropyl)amino]methyl]-N-(3-ethoxypropyl)-1,3-oxazole-4-carboxamide (PubChem CID 3645479) has the molecular formula C20H34ClN3O5 and a molecular weight of 431.96 g/mol. Its IUPAC name is 2-[[(3-chloro-2,2-dimethylpropanoyl)-(3-ethoxypropyl)amino]methyl]-N-(3-ethoxypropyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[(3-chloro-2,2-dimethylpropanoyl)-(3-ethoxypropyl)amino]methyl]-N-(3-ethoxypropyl)-1,3-oxazole-4-carboxamide
PubChem CID3645479
Molecular FormulaC20H34ClN3O5
Molecular Weight431.96 g/mol
Exact Mass431.22
IUPAC Name2-[[(3-chloro-2,2-dimethylpropanoyl)-(3-ethoxypropyl)amino]methyl]-N-(3-ethoxypropyl)-1,3-oxazole-4-carboxamide
SMILESCCOCCCNC(=O)c1coc(CN(CCCOCC)C(=O)C(C)(C)CCl)n1
InChIInChI=1S/C20H34ClN3O5/c1-5-27-11-7-9-22-18(25)16-14-29-17(23-16)13-24(10-8-12-28-6-2)19(26)20(3,4)15-21/h14H,5-13,15H2,1-4H3,(H,22,25)
InChIKeyXLFIQUQEXNHJLW-UHFFFAOYSA-N
XLogP2.85
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.96
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-ethoxypropyl)-2-[[3-ethoxypropyl(octanoyl)amino]methyl]-1,3-oxazole-4-carboxamide
CID 3654856
ethyl 2-[[3-ethoxypropyl-[[4-(3-ethoxypropylcarbamoyl)-1,3-oxazol-2-yl]methyl]carbamoyl]amino]acetate
CID 5126665
2-[[(2-chlorobenzoyl)-(3-ethoxypropyl)amino]methyl]-N-(3-ethoxypropyl)-1,3-oxazole-4-carboxamide
CID 3436571
N-(3-ethoxypropyl)-2-[[3-ethoxypropyl(phenylcarbamoyl)amino]methyl]-1,3-oxazole-4-carboxamide
CID 3920716
N-(3-ethoxypropyl)-2-[[3-ethoxypropyl-[(2-fluorophenyl)carbamoyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 3993680
N-(3-methoxypropyl)-2-[[3-methoxypropyl-(2-phenylacetyl)amino]methyl]-1,3-oxazole-4-carboxamide
CID 3454944
2-[[acetyl(pentyl)amino]methyl]-N-pentyl-1,3-oxazole-4-carboxamide
CID 4242407
N-(3-methoxypropyl)-2-[[3-methoxypropyl-(4-pentylbenzoyl)amino]methyl]-1,3-oxazole-4-carboxamide
CID 4690718
2-[[(2-bromobenzoyl)-(3-methoxypropyl)amino]methyl]-N-(3-methoxypropyl)-1,3-oxazole-4-carboxamide
CID 5037359
N-(3-methoxypropyl)-2-[[3-methoxypropyl-[(2R)-2-phenylbutanoyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 7271474
ethyl 4-[[3-methoxypropyl-[[4-(3-methoxypropylcarbamoyl)-1,3-oxazol-2-yl]methyl]carbamoyl]amino]benzoate
CID 3624648
2-[[propanoyl(propyl)amino]methyl]-N-propyl-1,3-oxazole-4-carboxamide
CID 42766155

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-chloro-2,2-dimethylpropanoyl)-(3-ethoxypropyl)amino]methyl]-N-(3-ethoxypropyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[(3-chloro-2,2-dimethylpropanoyl)-(3-ethoxypropyl)amino]methyl]-N-(3-ethoxypropyl)-1,3-oxazole-4-carboxamide (CID 3645479) is 2-[[(3-chloro-2,2-dimethylpropanoyl)-(3-ethoxypropyl)amino]methyl]-N-(3-ethoxypropyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[(3-chloro-2,2-dimethylpropanoyl)-(3-ethoxypropyl)amino]methyl]-N-(3-ethoxypropyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[(3-chloro-2,2-dimethylpropanoyl)-(3-ethoxypropyl)amino]methyl]-N-(3-ethoxypropyl)-1,3-oxazole-4-carboxamide is CCOCCCNC(=O)c1coc(CN(CCCOCC)C(=O)C(C)(C)CCl)n1.
What is the InChIKey of 2-[[(3-chloro-2,2-dimethylpropanoyl)-(3-ethoxypropyl)amino]methyl]-N-(3-ethoxypropyl)-1,3-oxazole-4-carboxamide?
The InChIKey is XLFIQUQEXNHJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34ClN3O5/c1-5-27-11-7-9-22-18(25)16-14-29-17(23-16)13-24(10-8-12-28-6-2)19(26)20(3,4)15-21/h14H,5-13,15H2,1-4H3,(H,22,25).
What are the key properties of 2-[[(3-chloro-2,2-dimethylpropanoyl)-(3-ethoxypropyl)amino]methyl]-N-(3-ethoxypropyl)-1,3-oxazole-4-carboxamide?
2-[[(3-chloro-2,2-dimethylpropanoyl)-(3-ethoxypropyl)amino]methyl]-N-(3-ethoxypropyl)-1,3-oxazole-4-carboxamide has a molecular weight of 431.96 g/mol, XLogP of 2.85, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-chloro-2,2-dimethylpropanoyl)-(3-ethoxypropyl)amino]methyl]-N-(3-ethoxypropyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 3645479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).