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

C23H29N3O3 — CID 19155369

IUPAC(4E)-3-methyl-4-[(4-methylbenzoyl)hydrazinylidene]-N-(3-methylbutyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1ccc(C(=O)N/N=C2\CCCc3oc(C(=O)NCCC(C)C)c(C)c32)cc1
InChIInChI=1S/C23H29N3O3/c1-14(2)12-13-24-23(28)21-16(4)20-18(6-5-7-19(20)29-21)25-26-22(27)17-10-8-15(3)9-11-17/h8-11,14H,5-7,12-13H2,1-4H3,(H,24,28)(H,26,27)/b25-18+
InChIKeyJXVUNUFTYDCOMZ-XIEYBQDHSA-N
MW395.50 g/mol
LogP4.14
Rot. Bonds6

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

(4E)-3-methyl-4-[(4-methylbenzoyl)hydrazinylidene]-N-(3-methylbutyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19155369) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is (4E)-3-methyl-4-[(4-methylbenzoyl)hydrazinylidene]-N-(3-methylbutyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4E)-3-methyl-4-[(4-methylbenzoyl)hydrazinylidene]-N-(3-methylbutyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID19155369
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name(4E)-3-methyl-4-[(4-methylbenzoyl)hydrazinylidene]-N-(3-methylbutyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1ccc(C(=O)N/N=C2\CCCc3oc(C(=O)NCCC(C)C)c(C)c32)cc1
InChIInChI=1S/C23H29N3O3/c1-14(2)12-13-24-23(28)21-16(4)20-18(6-5-7-19(20)29-21)25-26-22(27)17-10-8-15(3)9-11-17/h8-11,14H,5-7,12-13H2,1-4H3,(H,24,28)(H,26,27)/b25-18+
InChIKeyJXVUNUFTYDCOMZ-XIEYBQDHSA-N
XLogP4.14
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-3-methyl-4-[(4-methylbenzoyl)hydrazinylidene]-N-propyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155272
(4E)-4-[(4-bromobenzoyl)hydrazinylidene]-3-methyl-N-propyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155944
(4E)-3-methyl-N-(3-methylbutyl)-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162588
4-methyl-N-[(E)-[3-methyl-2-(pyrrolidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19155280
(4E)-N-[(2-chlorophenyl)methyl]-3-methyl-4-[(4-methylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155227
(4E)-4-[(4-fluorophenyl)sulfonylhydrazinylidene]-3-methyl-N-(3-methylbutyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19163092
(4E)-4-(benzoylhydrazinylidene)-N-(2-methoxyethyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155055
N-[(E)-[2-(azepane-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-methylbenzamide
CID 19155283
(4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-N-propan-2-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156113
(4E)-3-methyl-N-(3-methylbutyl)-4-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159065
(4E)-N-(3,5-dichlorophenyl)-3-methyl-4-[(4-methylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155261
(4E)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-N-(2-thiophen-2-ylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160755

Frequently Asked Questions

What is the IUPAC name of (4E)-3-methyl-4-[(4-methylbenzoyl)hydrazinylidene]-N-(3-methylbutyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of (4E)-3-methyl-4-[(4-methylbenzoyl)hydrazinylidene]-N-(3-methylbutyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19155369) is (4E)-3-methyl-4-[(4-methylbenzoyl)hydrazinylidene]-N-(3-methylbutyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4E)-3-methyl-4-[(4-methylbenzoyl)hydrazinylidene]-N-(3-methylbutyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4E)-3-methyl-4-[(4-methylbenzoyl)hydrazinylidene]-N-(3-methylbutyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1ccc(C(=O)N/N=C2\CCCc3oc(C(=O)NCCC(C)C)c(C)c32)cc1.
What is the InChIKey of (4E)-3-methyl-4-[(4-methylbenzoyl)hydrazinylidene]-N-(3-methylbutyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is JXVUNUFTYDCOMZ-XIEYBQDHSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-14(2)12-13-24-23(28)21-16(4)20-18(6-5-7-19(20)29-21)25-26-22(27)17-10-8-15(3)9-11-17/h8-11,14H,5-7,12-13H2,1-4H3,(H,24,28)(H,26,27)/b25-18+.
What are the key properties of (4E)-3-methyl-4-[(4-methylbenzoyl)hydrazinylidene]-N-(3-methylbutyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
(4E)-3-methyl-4-[(4-methylbenzoyl)hydrazinylidene]-N-(3-methylbutyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 395.50 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-3-methyl-4-[(4-methylbenzoyl)hydrazinylidene]-N-(3-methylbutyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19155369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).