2-[1-amino-2-(4-hydroxyphenyl)ethyl]-N-[3-(dibutylamino)propyl]-1,3-oxazole-4-carboxamide

C23H36N4O3 — CID 3833731

IUPAC2-[1-amino-2-(4-hydroxyphenyl)ethyl]-N-[3-(dibutylamino)propyl]-1,3-oxazole-4-carboxamide
SMILESCCCCN(CCCC)CCCNC(=O)c1coc(C(N)Cc2ccc(O)cc2)n1
InChIInChI=1S/C23H36N4O3/c1-3-5-13-27(14-6-4-2)15-7-12-25-22(29)21-17-30-23(26-21)20(24)16-18-8-10-19(28)11-9-18/h8-11,17,20,28H,3-7,12-16,24H2,1-2H3,(H,25,29)
InChIKeyRBEXYPFLTMOOCH-UHFFFAOYSA-N
MW416.57 g/mol
LogP3.64
Rot. Bonds14

About 2-[1-amino-2-(4-hydroxyphenyl)ethyl]-N-[3-(dibutylamino)propyl]-1,3-oxazole-4-carboxamide

2-[1-amino-2-(4-hydroxyphenyl)ethyl]-N-[3-(dibutylamino)propyl]-1,3-oxazole-4-carboxamide (PubChem CID 3833731) has the molecular formula C23H36N4O3 and a molecular weight of 416.57 g/mol. Its IUPAC name is 2-[1-amino-2-(4-hydroxyphenyl)ethyl]-N-[3-(dibutylamino)propyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[1-amino-2-(4-hydroxyphenyl)ethyl]-N-[3-(dibutylamino)propyl]-1,3-oxazole-4-carboxamide
PubChem CID3833731
Molecular FormulaC23H36N4O3
Molecular Weight416.57 g/mol
Exact Mass416.28
IUPAC Name2-[1-amino-2-(4-hydroxyphenyl)ethyl]-N-[3-(dibutylamino)propyl]-1,3-oxazole-4-carboxamide
SMILESCCCCN(CCCC)CCCNC(=O)c1coc(C(N)Cc2ccc(O)cc2)n1
InChIInChI=1S/C23H36N4O3/c1-3-5-13-27(14-6-4-2)15-7-12-25-22(29)21-17-30-23(26-21)20(24)16-18-8-10-19(28)11-9-18/h8-11,17,20,28H,3-7,12-16,24H2,1-2H3,(H,25,29)
InChIKeyRBEXYPFLTMOOCH-UHFFFAOYSA-N
XLogP3.64
TPSA104.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[1-amino-2-(4-hydroxyphenyl)ethyl]-N-cyclopropyl-1,3-oxazole-4-carboxamide
CID 3866332
2-(1-aminopentyl)-N-pentyl-1,3-oxazole-4-carboxamide
CID 5160787
2-(1-amino-2-phenylethyl)-N-(4-phenylbutyl)-1,3-oxazole-4-carboxamide
CID 3798183
2-(1-amino-3-methylbutyl)-N-butyl-1,3-oxazole-4-carboxamide
CID 3865890
2-[1-amino-2-(4-hydroxyphenyl)ethyl]-N-[(3,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide
CID 5237705
2-(1-aminopentyl)-N-(3-phenylpropyl)-1,3-oxazole-4-carboxamide
CID 3665798
2-(1-aminobutyl)-N-[2-(diethylamino)ethyl]-1,3-oxazole-4-carboxamide
CID 3866343
2-(1-amino-3-methylbutyl)-N-decyl-1,3-oxazole-4-carboxamide
CID 3866536
2-(1-amino-2-phenylethyl)-N-(2-methylsulfanylethyl)-1,3-oxazole-4-carboxamide
CID 3270325
2-[1-amino-2-(4-hydroxyphenyl)ethyl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3-oxazole-4-carboxamide
CID 3671354
2-[1-amino-2-(1H-indol-3-yl)ethyl]-N-pentadecyl-1,3-oxazole-4-carboxamide
CID 3303836
2-(1-amino-2-phenylethyl)-N-(3-methylbutan-2-yl)-1,3-oxazole-4-carboxamide
CID 3869671

Frequently Asked Questions

What is the IUPAC name of 2-[1-amino-2-(4-hydroxyphenyl)ethyl]-N-[3-(dibutylamino)propyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[1-amino-2-(4-hydroxyphenyl)ethyl]-N-[3-(dibutylamino)propyl]-1,3-oxazole-4-carboxamide (CID 3833731) is 2-[1-amino-2-(4-hydroxyphenyl)ethyl]-N-[3-(dibutylamino)propyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[1-amino-2-(4-hydroxyphenyl)ethyl]-N-[3-(dibutylamino)propyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[1-amino-2-(4-hydroxyphenyl)ethyl]-N-[3-(dibutylamino)propyl]-1,3-oxazole-4-carboxamide is CCCCN(CCCC)CCCNC(=O)c1coc(C(N)Cc2ccc(O)cc2)n1.
What is the InChIKey of 2-[1-amino-2-(4-hydroxyphenyl)ethyl]-N-[3-(dibutylamino)propyl]-1,3-oxazole-4-carboxamide?
The InChIKey is RBEXYPFLTMOOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O3/c1-3-5-13-27(14-6-4-2)15-7-12-25-22(29)21-17-30-23(26-21)20(24)16-18-8-10-19(28)11-9-18/h8-11,17,20,28H,3-7,12-16,24H2,1-2H3,(H,25,29).
What are the key properties of 2-[1-amino-2-(4-hydroxyphenyl)ethyl]-N-[3-(dibutylamino)propyl]-1,3-oxazole-4-carboxamide?
2-[1-amino-2-(4-hydroxyphenyl)ethyl]-N-[3-(dibutylamino)propyl]-1,3-oxazole-4-carboxamide has a molecular weight of 416.57 g/mol, XLogP of 3.64, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-amino-2-(4-hydroxyphenyl)ethyl]-N-[3-(dibutylamino)propyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 3833731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).