4-acetamido-5-(2,4-dibutoxy-5-chlorophenyl)-N-ethyl-1,2-oxazole-3-carboxamide

C22H30ClN3O5 — CID 71272950

IUPAC4-acetamido-5-(2,4-dibutoxy-5-chlorophenyl)-N-ethyl-1,2-oxazole-3-carboxamide
SMILESCCCCOc1cc(OCCCC)c(-c2onc(C(=O)NCC)c2NC(C)=O)cc1Cl
InChIInChI=1S/C22H30ClN3O5/c1-5-8-10-29-17-13-18(30-11-9-6-2)16(23)12-15(17)21-19(25-14(4)27)20(26-31-21)22(28)24-7-3/h12-13H,5-11H2,1-4H3,(H,24,28)(H,25,27)
InChIKeyBCUITINFSNYQMG-UHFFFAOYSA-N
MW451.95 g/mol
LogP5.06
Rot. Bonds12

About 4-acetamido-5-(2,4-dibutoxy-5-chlorophenyl)-N-ethyl-1,2-oxazole-3-carboxamide

4-acetamido-5-(2,4-dibutoxy-5-chlorophenyl)-N-ethyl-1,2-oxazole-3-carboxamide (PubChem CID 71272950) has the molecular formula C22H30ClN3O5 and a molecular weight of 451.95 g/mol. Its IUPAC name is 4-acetamido-5-(2,4-dibutoxy-5-chlorophenyl)-N-ethyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name4-acetamido-5-(2,4-dibutoxy-5-chlorophenyl)-N-ethyl-1,2-oxazole-3-carboxamide
PubChem CID71272950
Molecular FormulaC22H30ClN3O5
Molecular Weight451.95 g/mol
Exact Mass451.19
IUPAC Name4-acetamido-5-(2,4-dibutoxy-5-chlorophenyl)-N-ethyl-1,2-oxazole-3-carboxamide
SMILESCCCCOc1cc(OCCCC)c(-c2onc(C(=O)NCC)c2NC(C)=O)cc1Cl
InChIInChI=1S/C22H30ClN3O5/c1-5-8-10-29-17-13-18(30-11-9-6-2)16(23)12-15(17)21-19(25-14(4)27)20(26-31-21)22(28)24-7-3/h12-13H,5-11H2,1-4H3,(H,24,28)(H,25,27)
InChIKeyBCUITINFSNYQMG-UHFFFAOYSA-N
XLogP5.06
TPSA102.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.95
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(2,4-dibutoxy-5-chlorophenyl)-N-ethyl-4-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide
CID 70895951
5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-N-ethyl-4-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide
CID 24774440
4-acetamido-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide
CID 135895337
5-(5-bromo-2,4-dibutoxyphenyl)-N-ethyl-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2-oxazole-3-carboxamide
CID 122429977
ethyl 4-[3-(acetamidomethyl)-1,2-oxazol-5-yl]-5-(2,4-dibutoxy-5-propan-2-ylphenyl)-1,2-oxazole-3-carboxylate
CID 71110462
5-(2,4-dibutoxy-5-propan-2-ylphenyl)-N-ethyl-4-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)-1,2-oxazole-3-carboxamide
CID 122430033
5-(2,4-dibutoxy-5-chlorophenyl)-1H-pyrazole-4-carboxylic acid
CID 70850461
5-[2-butoxy-4-hydroxy-5-(2-methylpropyl)phenyl]-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 136624722
[5-(2,4-dibutoxy-5-chlorophenyl)-4-(4-fluorophenyl)-1,2-oxazol-3-yl]methanamine
CID 70811258
N-(2,4-dichloro-5-propoxyphenyl)acetamide
CID 165356736
ethyl 5-(5-chloro-2,4-dihydroxyphenyl)-4-[(3,4-dimethoxybenzoyl)amino]-1,2-oxazole-3-carboxylate
CID 154968208
2,4-dibutoxy-5-chlorobenzaldehyde
CID 164897800

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-5-(2,4-dibutoxy-5-chlorophenyl)-N-ethyl-1,2-oxazole-3-carboxamide?
The IUPAC name of 4-acetamido-5-(2,4-dibutoxy-5-chlorophenyl)-N-ethyl-1,2-oxazole-3-carboxamide (CID 71272950) is 4-acetamido-5-(2,4-dibutoxy-5-chlorophenyl)-N-ethyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 4-acetamido-5-(2,4-dibutoxy-5-chlorophenyl)-N-ethyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for 4-acetamido-5-(2,4-dibutoxy-5-chlorophenyl)-N-ethyl-1,2-oxazole-3-carboxamide is CCCCOc1cc(OCCCC)c(-c2onc(C(=O)NCC)c2NC(C)=O)cc1Cl.
What is the InChIKey of 4-acetamido-5-(2,4-dibutoxy-5-chlorophenyl)-N-ethyl-1,2-oxazole-3-carboxamide?
The InChIKey is BCUITINFSNYQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN3O5/c1-5-8-10-29-17-13-18(30-11-9-6-2)16(23)12-15(17)21-19(25-14(4)27)20(26-31-21)22(28)24-7-3/h12-13H,5-11H2,1-4H3,(H,24,28)(H,25,27).
What are the key properties of 4-acetamido-5-(2,4-dibutoxy-5-chlorophenyl)-N-ethyl-1,2-oxazole-3-carboxamide?
4-acetamido-5-(2,4-dibutoxy-5-chlorophenyl)-N-ethyl-1,2-oxazole-3-carboxamide has a molecular weight of 451.95 g/mol, XLogP of 5.06, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-5-(2,4-dibutoxy-5-chlorophenyl)-N-ethyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 71272950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).