(4E)-4-(diaminomethylidenehydrazinylidene)-N-(2,5-dimethylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide

C19H23N5O2 — CID 19162320

IUPAC(4E)-4-(diaminomethylidenehydrazinylidene)-N-(2,5-dimethylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1ccc(C)c(NC(=O)c2oc3c(c2C)/C(=N/N=C(N)N)CCC3)c1
InChIInChI=1S/C19H23N5O2/c1-10-7-8-11(2)14(9-10)22-18(25)17-12(3)16-13(23-24-19(20)21)5-4-6-15(16)26-17/h7-9H,4-6H2,1-3H3,(H,22,25)(H4,20,21,24)/b23-13+
InChIKeyLHYYUBIHBHKLNT-YDZHTSKRSA-N
MW353.43 g/mol
LogP2.77
Rot. Bonds3

About (4E)-4-(diaminomethylidenehydrazinylidene)-N-(2,5-dimethylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide

(4E)-4-(diaminomethylidenehydrazinylidene)-N-(2,5-dimethylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19162320) has the molecular formula C19H23N5O2 and a molecular weight of 353.43 g/mol. Its IUPAC name is (4E)-4-(diaminomethylidenehydrazinylidene)-N-(2,5-dimethylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4E)-4-(diaminomethylidenehydrazinylidene)-N-(2,5-dimethylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID19162320
Molecular FormulaC19H23N5O2
Molecular Weight353.43 g/mol
Exact Mass353.19
IUPAC Name(4E)-4-(diaminomethylidenehydrazinylidene)-N-(2,5-dimethylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1ccc(C)c(NC(=O)c2oc3c(c2C)/C(=N/N=C(N)N)CCC3)c1
InChIInChI=1S/C19H23N5O2/c1-10-7-8-11(2)14(9-10)22-18(25)17-12(3)16-13(23-24-19(20)21)5-4-6-15(16)26-17/h7-9H,4-6H2,1-3H3,(H,22,25)(H4,20,21,24)/b23-13+
InChIKeyLHYYUBIHBHKLNT-YDZHTSKRSA-N
XLogP2.77
TPSA119.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4E)-N-(5-chloro-2-pyridinyl)-4-(diaminomethylidenehydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162353
(4E)-N-(2,5-dimethylphenyl)-3-methyl-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159971
(4E)-4-[(4-chlorobenzoyl)hydrazinylidene]-N-(5-chloro-2-methylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155774
(4E)-4-(diaminomethylidenehydrazinylidene)-3-methyl-N-(2-thiophen-2-ylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162432
(4E)-N-(2,5-dimethylphenyl)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159299
(4E)-4-(benzoylhydrazinylidene)-N-(5-chloro-2-methylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155102
(4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-(2,5-dimethylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160307
(4E)-N-(5-chloro-2-methylphenyl)-4-[(2-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19163161
(4E)-4-(diaminomethylidenehydrazinylidene)-3-methyl-N-(pyridin-3-ylmethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162304
(4E)-4-[(2-bromobenzoyl)hydrazinylidene]-N-(5-chloro-2-methylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156950
2-[(E)-[2-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]guanidine
CID 19162394
propan-2-yl (4E)-4-(diaminomethylidenehydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19162429

Frequently Asked Questions

What is the IUPAC name of (4E)-4-(diaminomethylidenehydrazinylidene)-N-(2,5-dimethylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of (4E)-4-(diaminomethylidenehydrazinylidene)-N-(2,5-dimethylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19162320) is (4E)-4-(diaminomethylidenehydrazinylidene)-N-(2,5-dimethylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4E)-4-(diaminomethylidenehydrazinylidene)-N-(2,5-dimethylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4E)-4-(diaminomethylidenehydrazinylidene)-N-(2,5-dimethylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1ccc(C)c(NC(=O)c2oc3c(c2C)/C(=N/N=C(N)N)CCC3)c1.
What is the InChIKey of (4E)-4-(diaminomethylidenehydrazinylidene)-N-(2,5-dimethylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is LHYYUBIHBHKLNT-YDZHTSKRSA-N. The full InChI is InChI=1S/C19H23N5O2/c1-10-7-8-11(2)14(9-10)22-18(25)17-12(3)16-13(23-24-19(20)21)5-4-6-15(16)26-17/h7-9H,4-6H2,1-3H3,(H,22,25)(H4,20,21,24)/b23-13+.
What are the key properties of (4E)-4-(diaminomethylidenehydrazinylidene)-N-(2,5-dimethylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
(4E)-4-(diaminomethylidenehydrazinylidene)-N-(2,5-dimethylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 353.43 g/mol, XLogP of 2.77, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(diaminomethylidenehydrazinylidene)-N-(2,5-dimethylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19162320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).