3,5-ditert-butyl-4-hydroxy-N-(1H-pyrrol-2-ylmethylideneamino)benzamide

C20H27N3O2 — CID 139795288

IUPAC3,5-ditert-butyl-4-hydroxy-N-(1H-pyrrol-2-ylmethylideneamino)benzamide
SMILESCC(C)(C)c1cc(C(=O)NN=Cc2ccc[nH]2)cc(C(C)(C)C)c1O
InChIInChI=1S/C20H27N3O2/c1-19(2,3)15-10-13(11-16(17(15)24)20(4,5)6)18(25)23-22-12-14-8-7-9-21-14/h7-12,21,24H,1-6H3,(H,23,25)
InChIKeySDDBYBJWXATXJO-UHFFFAOYSA-N
MW341.46 g/mol
LogP4.08
Rot. Bonds3

About 3,5-ditert-butyl-4-hydroxy-N-(1H-pyrrol-2-ylmethylideneamino)benzamide

3,5-ditert-butyl-4-hydroxy-N-(1H-pyrrol-2-ylmethylideneamino)benzamide (PubChem CID 139795288) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is 3,5-ditert-butyl-4-hydroxy-N-(1H-pyrrol-2-ylmethylideneamino)benzamide.

Molecular Properties

Compound Name3,5-ditert-butyl-4-hydroxy-N-(1H-pyrrol-2-ylmethylideneamino)benzamide
PubChem CID139795288
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name3,5-ditert-butyl-4-hydroxy-N-(1H-pyrrol-2-ylmethylideneamino)benzamide
SMILESCC(C)(C)c1cc(C(=O)NN=Cc2ccc[nH]2)cc(C(C)(C)C)c1O
InChIInChI=1S/C20H27N3O2/c1-19(2,3)15-10-13(11-16(17(15)24)20(4,5)6)18(25)23-22-12-14-8-7-9-21-14/h7-12,21,24H,1-6H3,(H,23,25)
InChIKeySDDBYBJWXATXJO-UHFFFAOYSA-N
XLogP4.08
TPSA77.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,5-ditert-butyl-N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-4-hydroxybenzamide
CID 135437571
3-hydroxy-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide
CID 135645943
3-methyl-N-[(Z)-1H-pyrrol-2-ylmethylideneamino]benzamide
CID 135801543
3,5-ditert-butyl-4-hydroxy-N-[(E)-(3-hydroxynaphthalen-2-yl)methylideneamino]benzamide
CID 135437725
6-methyl-N-(1H-pyrrol-2-ylmethylideneamino)pyridine-3-carboxamide
CID 935068
N-[(E)-1H-pyrrol-2-ylmethylideneamino]pyridine-4-carboxamide
CID 135444093
4-chloro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide
CID 135521573
3-bromo-N-[(Z)-1H-pyrrol-2-ylmethylideneamino]benzamide
CID 135403168
4-methoxy-N-[(Z)-1H-pyrrol-2-ylmethylideneamino]benzamide
CID 136742500
3-chloro-4-methyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide
CID 137261799
3-methoxy-N-[(Z)-1H-pyrrol-2-ylmethylideneamino]benzamide
CID 137054719
3,5-ditert-butyl-4-hydroxy-N-[(4-nitrophenyl)methylideneamino]benzamide
CID 139795331

Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-4-hydroxy-N-(1H-pyrrol-2-ylmethylideneamino)benzamide?
The IUPAC name of 3,5-ditert-butyl-4-hydroxy-N-(1H-pyrrol-2-ylmethylideneamino)benzamide (CID 139795288) is 3,5-ditert-butyl-4-hydroxy-N-(1H-pyrrol-2-ylmethylideneamino)benzamide.
What is the SMILES notation for 3,5-ditert-butyl-4-hydroxy-N-(1H-pyrrol-2-ylmethylideneamino)benzamide?
The canonical SMILES for 3,5-ditert-butyl-4-hydroxy-N-(1H-pyrrol-2-ylmethylideneamino)benzamide is CC(C)(C)c1cc(C(=O)NN=Cc2ccc[nH]2)cc(C(C)(C)C)c1O.
What is the InChIKey of 3,5-ditert-butyl-4-hydroxy-N-(1H-pyrrol-2-ylmethylideneamino)benzamide?
The InChIKey is SDDBYBJWXATXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-19(2,3)15-10-13(11-16(17(15)24)20(4,5)6)18(25)23-22-12-14-8-7-9-21-14/h7-12,21,24H,1-6H3,(H,23,25).
What are the key properties of 3,5-ditert-butyl-4-hydroxy-N-(1H-pyrrol-2-ylmethylideneamino)benzamide?
3,5-ditert-butyl-4-hydroxy-N-(1H-pyrrol-2-ylmethylideneamino)benzamide has a molecular weight of 341.46 g/mol, XLogP of 4.08, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-4-hydroxy-N-(1H-pyrrol-2-ylmethylideneamino)benzamide is sourced from PubChem (CID 139795288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).