1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethanone

C20H30N2O2 — CID 3683450

IUPAC1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethanone
SMILESCC(C)(C)c1cc(C(=O)CNC2=NCCC2)cc(C(C)(C)C)c1O
InChIInChI=1S/C20H30N2O2/c1-19(2,3)14-10-13(11-15(18(14)24)20(4,5)6)16(23)12-22-17-8-7-9-21-17/h10-11,24H,7-9,12H2,1-6H3,(H,21,22)
InChIKeyHHSIWWKFOCGHQZ-UHFFFAOYSA-N
MW330.47 g/mol
LogP3.95
Rot. Bonds3

About 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethanone

1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethanone (PubChem CID 3683450) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethanone.

Molecular Properties

Compound Name1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethanone
PubChem CID3683450
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC Name1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethanone
SMILESCC(C)(C)c1cc(C(=O)CNC2=NCCC2)cc(C(C)(C)C)c1O
InChIInChI=1S/C20H30N2O2/c1-19(2,3)14-10-13(11-15(18(14)24)20(4,5)6)16(23)12-22-17-8-7-9-21-17/h10-11,24H,7-9,12H2,1-6H3,(H,21,22)
InChIKeyHHSIWWKFOCGHQZ-UHFFFAOYSA-N
XLogP3.95
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethanone?
The IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethanone (CID 3683450) is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethanone.
What is the SMILES notation for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethanone?
The canonical SMILES for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethanone is CC(C)(C)c1cc(C(=O)CNC2=NCCC2)cc(C(C)(C)C)c1O.
What is the InChIKey of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethanone?
The InChIKey is HHSIWWKFOCGHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O2/c1-19(2,3)14-10-13(11-15(18(14)24)20(4,5)6)16(23)12-22-17-8-7-9-21-17/h10-11,24H,7-9,12H2,1-6H3,(H,21,22).
What are the key properties of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethanone?
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethanone has a molecular weight of 330.47 g/mol, XLogP of 3.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethanone is sourced from PubChem (CID 3683450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).