(4Z)-N-(4-acetylphenyl)-4-(diaminomethylidenehydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide

C21H25N5O3 — CID 18835477

IUPAC(4Z)-N-(4-acetylphenyl)-4-(diaminomethylidenehydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCC(=O)c1ccc(NC(=O)c2oc3c(c2C)/C(=N\N=C(N)N)CC(C)(C)C3)cc1
InChIInChI=1S/C21H25N5O3/c1-11-17-15(25-26-20(22)23)9-21(3,4)10-16(17)29-18(11)19(28)24-14-7-5-13(6-8-14)12(2)27/h5-8H,9-10H2,1-4H3,(H,24,28)(H4,22,23,26)/b25-15-
InChIKeyZVXROLHLFVJVIM-MYYYXRDXSA-N
MW395.46 g/mol
LogP2.99
Rot. Bonds4

About (4Z)-N-(4-acetylphenyl)-4-(diaminomethylidenehydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide

(4Z)-N-(4-acetylphenyl)-4-(diaminomethylidenehydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide (PubChem CID 18835477) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is (4Z)-N-(4-acetylphenyl)-4-(diaminomethylidenehydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4Z)-N-(4-acetylphenyl)-4-(diaminomethylidenehydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
PubChem CID18835477
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name(4Z)-N-(4-acetylphenyl)-4-(diaminomethylidenehydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCC(=O)c1ccc(NC(=O)c2oc3c(c2C)/C(=N\N=C(N)N)CC(C)(C)C3)cc1
InChIInChI=1S/C21H25N5O3/c1-11-17-15(25-26-20(22)23)9-21(3,4)10-16(17)29-18(11)19(28)24-14-7-5-13(6-8-14)12(2)27/h5-8H,9-10H2,1-4H3,(H,24,28)(H4,22,23,26)/b25-15-
InChIKeyZVXROLHLFVJVIM-MYYYXRDXSA-N
XLogP2.99
TPSA136.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (4Z)-N-(4-acetylphenyl)-4-(diaminomethylidenehydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of (4Z)-N-(4-acetylphenyl)-4-(diaminomethylidenehydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide (CID 18835477) is (4Z)-N-(4-acetylphenyl)-4-(diaminomethylidenehydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4Z)-N-(4-acetylphenyl)-4-(diaminomethylidenehydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for (4Z)-N-(4-acetylphenyl)-4-(diaminomethylidenehydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide is CC(=O)c1ccc(NC(=O)c2oc3c(c2C)/C(=N\N=C(N)N)CC(C)(C)C3)cc1.
What is the InChIKey of (4Z)-N-(4-acetylphenyl)-4-(diaminomethylidenehydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is ZVXROLHLFVJVIM-MYYYXRDXSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-11-17-15(25-26-20(22)23)9-21(3,4)10-16(17)29-18(11)19(28)24-14-7-5-13(6-8-14)12(2)27/h5-8H,9-10H2,1-4H3,(H,24,28)(H4,22,23,26)/b25-15-.
What are the key properties of (4Z)-N-(4-acetylphenyl)-4-(diaminomethylidenehydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide?
(4Z)-N-(4-acetylphenyl)-4-(diaminomethylidenehydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 395.46 g/mol, XLogP of 2.99, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-N-(4-acetylphenyl)-4-(diaminomethylidenehydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 18835477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).