4-hydroxyimino-3,6,6-trimethyl-N-(pyridin-2-ylmethyl)-5,7-dihydro-1-benzofuran-2-carboxamide

C18H21N3O3 — CID 4901482

IUPAC4-hydroxyimino-3,6,6-trimethyl-N-(pyridin-2-ylmethyl)-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCc2ccccn2)oc2c1C(=NO)CC(C)(C)C2
InChIInChI=1S/C18H21N3O3/c1-11-15-13(21-23)8-18(2,3)9-14(15)24-16(11)17(22)20-10-12-6-4-5-7-19-12/h4-7,23H,8-10H2,1-3H3,(H,20,22)
InChIKeyAUMOZAVJUWJNNN-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.06
Rot. Bonds3

About 4-hydroxyimino-3,6,6-trimethyl-N-(pyridin-2-ylmethyl)-5,7-dihydro-1-benzofuran-2-carboxamide

4-hydroxyimino-3,6,6-trimethyl-N-(pyridin-2-ylmethyl)-5,7-dihydro-1-benzofuran-2-carboxamide (PubChem CID 4901482) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 4-hydroxyimino-3,6,6-trimethyl-N-(pyridin-2-ylmethyl)-5,7-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name4-hydroxyimino-3,6,6-trimethyl-N-(pyridin-2-ylmethyl)-5,7-dihydro-1-benzofuran-2-carboxamide
PubChem CID4901482
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name4-hydroxyimino-3,6,6-trimethyl-N-(pyridin-2-ylmethyl)-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCc2ccccn2)oc2c1C(=NO)CC(C)(C)C2
InChIInChI=1S/C18H21N3O3/c1-11-15-13(21-23)8-18(2,3)9-14(15)24-16(11)17(22)20-10-12-6-4-5-7-19-12/h4-7,23H,8-10H2,1-3H3,(H,20,22)
InChIKeyAUMOZAVJUWJNNN-UHFFFAOYSA-N
XLogP3.06
TPSA87.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-(diaminomethylidenehydrazinylidene)-3,6,6-trimethyl-N-(pyridin-2-ylmethyl)-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835375
(4S)-4-hydroxy-3,6,6-trimethyl-N-(pyridin-2-ylmethyl)-5,7-dihydro-4H-1-benzofuran-2-carboxamide
CID 7377983
4-hydroxyimino-3,6,6-trimethyl-N-pyridin-4-yl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 4901151
(4Z)-4-hydroxyimino-3,6,6-trimethyl-N'-(2-phenylacetyl)-5,7-dihydro-1-benzofuran-2-carbohydrazide
CID 18835167
(4Z)-N-(2-bromophenyl)-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835134
ethyl 4-[[(4Z)-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carbonyl]amino]benzoate
CID 18835126
(4Z)-N-butan-2-yl-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835062
3,6,6-trimethyl-4-oxo-N-[2-(pyrimidin-2-ylamino)ethyl]-5,7-dihydro-1-benzofuran-2-carboxamide
CID 51087082
1,7,7-trimethyl-9-oxo-N-(pyridin-2-ylmethyl)-8H-furo[3,2-f]chromene-2-carboxamide
CID 20886081
(4Z)-N-(2-chlorophenyl)-4-hydroxyimino-N,3,6,6-tetramethyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835188
(4E)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-N-(pyridin-2-ylmethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19158757
(4Z)-4-(diaminomethylidenehydrazinylidene)-N-(furan-2-ylmethyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835448

Frequently Asked Questions

What is the IUPAC name of 4-hydroxyimino-3,6,6-trimethyl-N-(pyridin-2-ylmethyl)-5,7-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of 4-hydroxyimino-3,6,6-trimethyl-N-(pyridin-2-ylmethyl)-5,7-dihydro-1-benzofuran-2-carboxamide (CID 4901482) is 4-hydroxyimino-3,6,6-trimethyl-N-(pyridin-2-ylmethyl)-5,7-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for 4-hydroxyimino-3,6,6-trimethyl-N-(pyridin-2-ylmethyl)-5,7-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for 4-hydroxyimino-3,6,6-trimethyl-N-(pyridin-2-ylmethyl)-5,7-dihydro-1-benzofuran-2-carboxamide is Cc1c(C(=O)NCc2ccccn2)oc2c1C(=NO)CC(C)(C)C2.
What is the InChIKey of 4-hydroxyimino-3,6,6-trimethyl-N-(pyridin-2-ylmethyl)-5,7-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is AUMOZAVJUWJNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-11-15-13(21-23)8-18(2,3)9-14(15)24-16(11)17(22)20-10-12-6-4-5-7-19-12/h4-7,23H,8-10H2,1-3H3,(H,20,22).
What are the key properties of 4-hydroxyimino-3,6,6-trimethyl-N-(pyridin-2-ylmethyl)-5,7-dihydro-1-benzofuran-2-carboxamide?
4-hydroxyimino-3,6,6-trimethyl-N-(pyridin-2-ylmethyl)-5,7-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 327.38 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxyimino-3,6,6-trimethyl-N-(pyridin-2-ylmethyl)-5,7-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 4901482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).