(4E)-N-tert-butyl-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide

C22H27N3O4 — CID 19158100

IUPAC(4E)-N-tert-butyl-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCOc1ccc(C(=O)N/N=C2\CCCc3oc(C(=O)NC(C)(C)C)c(C)c32)cc1
InChIInChI=1S/C22H27N3O4/c1-13-18-16(24-25-20(26)14-9-11-15(28-5)12-10-14)7-6-8-17(18)29-19(13)21(27)23-22(2,3)4/h9-12H,6-8H2,1-5H3,(H,23,27)(H,25,26)/b24-16+
InChIKeyWXYTXVLJBTYALL-LFVJCYFKSA-N
MW397.48 g/mol
LogP3.60
Rot. Bonds4

About (4E)-N-tert-butyl-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide

(4E)-N-tert-butyl-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19158100) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is (4E)-N-tert-butyl-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4E)-N-tert-butyl-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID19158100
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name(4E)-N-tert-butyl-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCOc1ccc(C(=O)N/N=C2\CCCc3oc(C(=O)NC(C)(C)C)c(C)c32)cc1
InChIInChI=1S/C22H27N3O4/c1-13-18-16(24-25-20(26)14-9-11-15(28-5)12-10-14)7-6-8-17(18)29-19(13)21(27)23-22(2,3)4/h9-12H,6-8H2,1-5H3,(H,23,27)(H,25,26)/b24-16+
InChIKeyWXYTXVLJBTYALL-LFVJCYFKSA-N
XLogP3.60
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(4E)-N-cyclopentyl-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19158071
(4E)-N-(2-bromophenyl)-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19158165
(4E)-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(1,3-thiazol-2-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19158161
(4E)-N-(2,5-dichlorophenyl)-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19158156
4-methoxy-N-[(E)-[3-methyl-2-[[(2-phenylacetyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19158197
N-[(E)-[2-[[(2-fluorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-methoxybenzamide
CID 19158188
(4E)-N-(2,4-dichlorophenyl)-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19158088
(4E)-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-N-quinolin-8-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19158226
methyl (4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19156184
(4E)-N-(2,5-dimethoxyphenyl)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156077
(4E)-N-(4-methoxyphenyl)-3-methyl-4-[(3-methylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155488
(4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-N-(3-methoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156097

Frequently Asked Questions

What is the IUPAC name of (4E)-N-tert-butyl-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of (4E)-N-tert-butyl-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19158100) is (4E)-N-tert-butyl-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4E)-N-tert-butyl-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4E)-N-tert-butyl-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is COc1ccc(C(=O)N/N=C2\CCCc3oc(C(=O)NC(C)(C)C)c(C)c32)cc1.
What is the InChIKey of (4E)-N-tert-butyl-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is WXYTXVLJBTYALL-LFVJCYFKSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-13-18-16(24-25-20(26)14-9-11-15(28-5)12-10-14)7-6-8-17(18)29-19(13)21(27)23-22(2,3)4/h9-12H,6-8H2,1-5H3,(H,23,27)(H,25,26)/b24-16+.
What are the key properties of (4E)-N-tert-butyl-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
(4E)-N-tert-butyl-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 397.48 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-N-tert-butyl-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19158100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).