(4E)-N-ethyl-3-methyl-4-[(2-methylfuran-3-carbonyl)hydrazinylidene]-N-(3-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide

C25H27N3O4 — CID 19161225

IUPAC(4E)-N-ethyl-3-methyl-4-[(2-methylfuran-3-carbonyl)hydrazinylidene]-N-(3-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCCN(C(=O)c1oc2c(c1C)/C(=N/NC(=O)c1ccoc1C)CCC2)c1cccc(C)c1
InChIInChI=1S/C25H27N3O4/c1-5-28(18-9-6-8-15(2)14-18)25(30)23-16(3)22-20(10-7-11-21(22)32-23)26-27-24(29)19-12-13-31-17(19)4/h6,8-9,12-14H,5,7,10-11H2,1-4H3,(H,27,29)/b26-20+
InChIKeyNMENTZLZSHJOSH-LHLOQNFPSA-N
MW433.51 g/mol
LogP4.93
Rot. Bonds5

About (4E)-N-ethyl-3-methyl-4-[(2-methylfuran-3-carbonyl)hydrazinylidene]-N-(3-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide

(4E)-N-ethyl-3-methyl-4-[(2-methylfuran-3-carbonyl)hydrazinylidene]-N-(3-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19161225) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is (4E)-N-ethyl-3-methyl-4-[(2-methylfuran-3-carbonyl)hydrazinylidene]-N-(3-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4E)-N-ethyl-3-methyl-4-[(2-methylfuran-3-carbonyl)hydrazinylidene]-N-(3-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID19161225
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Name(4E)-N-ethyl-3-methyl-4-[(2-methylfuran-3-carbonyl)hydrazinylidene]-N-(3-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCCN(C(=O)c1oc2c(c1C)/C(=N/NC(=O)c1ccoc1C)CCC2)c1cccc(C)c1
InChIInChI=1S/C25H27N3O4/c1-5-28(18-9-6-8-15(2)14-18)25(30)23-16(3)22-20(10-7-11-21(22)32-23)26-27-24(29)19-12-13-31-17(19)4/h6,8-9,12-14H,5,7,10-11H2,1-4H3,(H,27,29)/b26-20+
InChIKeyNMENTZLZSHJOSH-LHLOQNFPSA-N
XLogP4.93
TPSA88.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 54.93
H-Bond Donors ≤ 51
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-ethyl-4-[(2-fluorobenzoyl)hydrazinylidene]-3-methyl-N-(3-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156691
(4E)-N-ethyl-4-[(2-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(3-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157363
(4E)-4-[(4-chloro-3-nitrobenzoyl)hydrazinylidene]-N-ethyl-3-methyl-N-(3-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157699
(4E)-3-methyl-4-[(2-methylfuran-3-carbonyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161157
(4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-ethyl-3-methyl-N-(3-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160385
N-[(E)-[2-[[(3-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-methylfuran-3-carboxamide
CID 19161214
(4E)-N-[(2-chlorophenyl)methyl]-3-methyl-4-[(2-methylfuran-3-carbonyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161105
N-[(E)-[2-[[(2-bromobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-methylfuran-3-carboxamide
CID 19161212
(4E)-N-(2,4-dichlorophenyl)-3-methyl-4-[(2-methylfuran-3-carbonyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161110
(4E)-N-(1-methoxypropan-2-yl)-3-methyl-4-[(2-methylfuran-3-carbonyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161094
N-[(E)-[2-[[(4-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-methylfuran-3-carboxamide
CID 19161205
N-[(E)-[2-[[(4-bromobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-methylfuran-3-carboxamide
CID 19161206

Frequently Asked Questions

What is the IUPAC name of (4E)-N-ethyl-3-methyl-4-[(2-methylfuran-3-carbonyl)hydrazinylidene]-N-(3-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of (4E)-N-ethyl-3-methyl-4-[(2-methylfuran-3-carbonyl)hydrazinylidene]-N-(3-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19161225) is (4E)-N-ethyl-3-methyl-4-[(2-methylfuran-3-carbonyl)hydrazinylidene]-N-(3-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4E)-N-ethyl-3-methyl-4-[(2-methylfuran-3-carbonyl)hydrazinylidene]-N-(3-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4E)-N-ethyl-3-methyl-4-[(2-methylfuran-3-carbonyl)hydrazinylidene]-N-(3-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide is CCN(C(=O)c1oc2c(c1C)/C(=N/NC(=O)c1ccoc1C)CCC2)c1cccc(C)c1.
What is the InChIKey of (4E)-N-ethyl-3-methyl-4-[(2-methylfuran-3-carbonyl)hydrazinylidene]-N-(3-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is NMENTZLZSHJOSH-LHLOQNFPSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-5-28(18-9-6-8-15(2)14-18)25(30)23-16(3)22-20(10-7-11-21(22)32-23)26-27-24(29)19-12-13-31-17(19)4/h6,8-9,12-14H,5,7,10-11H2,1-4H3,(H,27,29)/b26-20+.
What are the key properties of (4E)-N-ethyl-3-methyl-4-[(2-methylfuran-3-carbonyl)hydrazinylidene]-N-(3-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
(4E)-N-ethyl-3-methyl-4-[(2-methylfuran-3-carbonyl)hydrazinylidene]-N-(3-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 433.51 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-N-ethyl-3-methyl-4-[(2-methylfuran-3-carbonyl)hydrazinylidene]-N-(3-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19161225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).