N-[1-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]furan-2-carboxamide

C21H29NO3 — CID 4829465

IUPACN-[1-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]furan-2-carboxamide
SMILESCC(NC(=O)c1ccco1)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C21H29NO3/c1-13(22-19(24)17-9-8-10-25-17)14-11-15(20(2,3)4)18(23)16(12-14)21(5,6)7/h8-13,23H,1-7H3,(H,22,24)
InChIKeyMLUSUXOPAKTSNG-UHFFFAOYSA-N
MW343.47 g/mol
LogP5.07
Rot. Bonds3

About N-[1-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]furan-2-carboxamide

N-[1-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]furan-2-carboxamide (PubChem CID 4829465) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is N-[1-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[1-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]furan-2-carboxamide
PubChem CID4829465
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC NameN-[1-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]furan-2-carboxamide
SMILESCC(NC(=O)c1ccco1)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C21H29NO3/c1-13(22-19(24)17-9-8-10-25-17)14-11-15(20(2,3)4)18(23)16(12-14)21(5,6)7/h8-13,23H,1-7H3,(H,22,24)
InChIKeyMLUSUXOPAKTSNG-UHFFFAOYSA-N
XLogP5.07
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.47
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3,5-ditert-butyl-4-hydroxyphenyl)furan-2-carboxamide
CID 56689935
N-[1-(4-bromophenyl)ethyl]furan-2-carboxamide
CID 2919180
N-(1-thiophen-3-ylethyl)furan-2-carboxamide
CID 64590791
N-[1-(1H-pyrazol-4-yl)ethyl]furan-2-carboxamide
CID 103855985
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]furan-2-carboxamide
CID 18200791
N-(3,3-difluorobutan-2-yl)furan-2-carboxamide
CID 126790408
N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]furan-2-carboxamide
CID 30402622
(3R)-3-(4-tert-butylphenyl)-3-(furan-2-carbonylamino)propanoate
CID 6926226
N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]furan-2-carboxamide
CID 35276451
N-[(1S)-1-(4-methoxyphenyl)-2-methylpropyl]furan-2-carboxamide
CID 40938970
(2S)-2-(furan-2-carbonylamino)propanoic acid
CID 792932
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]furan-2-carboxamide
CID 41095457

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]furan-2-carboxamide?
The IUPAC name of N-[1-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]furan-2-carboxamide (CID 4829465) is N-[1-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]furan-2-carboxamide.
What is the SMILES notation for N-[1-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]furan-2-carboxamide?
The canonical SMILES for N-[1-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]furan-2-carboxamide is CC(NC(=O)c1ccco1)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of N-[1-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]furan-2-carboxamide?
The InChIKey is MLUSUXOPAKTSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO3/c1-13(22-19(24)17-9-8-10-25-17)14-11-15(20(2,3)4)18(23)16(12-14)21(5,6)7/h8-13,23H,1-7H3,(H,22,24).
What are the key properties of N-[1-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]furan-2-carboxamide?
N-[1-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]furan-2-carboxamide has a molecular weight of 343.47 g/mol, XLogP of 5.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]furan-2-carboxamide is sourced from PubChem (CID 4829465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).