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

C18H23N5O3 — CID 18835448

IUPAC(4Z)-4-(diaminomethylidenehydrazinylidene)-N-(furan-2-ylmethyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCc2ccco2)oc2c1/C(=N\N=C(N)N)CC(C)(C)C2
InChIInChI=1S/C18H23N5O3/c1-10-14-12(22-23-17(19)20)7-18(2,3)8-13(14)26-15(10)16(24)21-9-11-5-4-6-25-11/h4-6H,7-9H2,1-3H3,(H,21,24)(H4,19,20,23)/b22-12-
InChIKeyXIDNYKZDVSXYDJ-UUYOSTAYSA-N
MW357.41 g/mol
LogP2.06
Rot. Bonds4

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

(4Z)-4-(diaminomethylidenehydrazinylidene)-N-(furan-2-ylmethyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide (PubChem CID 18835448) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is (4Z)-4-(diaminomethylidenehydrazinylidene)-N-(furan-2-ylmethyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4Z)-4-(diaminomethylidenehydrazinylidene)-N-(furan-2-ylmethyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
PubChem CID18835448
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name(4Z)-4-(diaminomethylidenehydrazinylidene)-N-(furan-2-ylmethyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCc2ccco2)oc2c1/C(=N\N=C(N)N)CC(C)(C)C2
InChIInChI=1S/C18H23N5O3/c1-10-14-12(22-23-17(19)20)7-18(2,3)8-13(14)26-15(10)16(24)21-9-11-5-4-6-25-11/h4-6H,7-9H2,1-3H3,(H,21,24)(H4,19,20,23)/b22-12-
InChIKeyXIDNYKZDVSXYDJ-UUYOSTAYSA-N
XLogP2.06
TPSA132.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.06
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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Related Compounds

(4Z)-N-(4-chlorophenyl)-4-(diaminomethylidenehydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835471
(4Z)-N-(4-acetylphenyl)-4-(diaminomethylidenehydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835477
(4Z)-N,N-bis(cyanomethyl)-4-(diaminomethylidenehydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835439
4-hydroxyimino-3,6,6-trimethyl-N-(pyridin-2-ylmethyl)-5,7-dihydro-1-benzofuran-2-carboxamide
CID 4901482
(4E)-N-(furan-2-ylmethyl)-3-methyl-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159997
(4E)-N-(furan-2-ylmethyl)-4-[(2-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19163186
(4E)-4-[(2-bromobenzoyl)hydrazinylidene]-N-(furan-2-ylmethyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156975
(4Z)-4-hydroxyimino-3,6,6-trimethyl-N'-(2-phenylacetyl)-5,7-dihydro-1-benzofuran-2-carbohydrazide
CID 18835167
(4E)-4-(diaminomethylidenehydrazinylidene)-3-methyl-N-(2-thiophen-2-ylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162432
(4Z)-N-(4-iodophenyl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835306
[(Z)-[3,6,6-trimethyl-2-[[(2-nitrobenzoyl)amino]carbamoyl]-5,7-dihydro-1-benzofuran-4-ylidene]amino]urea
CID 18835820
(4Z)-4-(carbamothioylhydrazinylidene)-N-(4-ethylphenyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835574

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-(diaminomethylidenehydrazinylidene)-N-(furan-2-ylmethyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of (4Z)-4-(diaminomethylidenehydrazinylidene)-N-(furan-2-ylmethyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide (CID 18835448) is (4Z)-4-(diaminomethylidenehydrazinylidene)-N-(furan-2-ylmethyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4Z)-4-(diaminomethylidenehydrazinylidene)-N-(furan-2-ylmethyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for (4Z)-4-(diaminomethylidenehydrazinylidene)-N-(furan-2-ylmethyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide is Cc1c(C(=O)NCc2ccco2)oc2c1/C(=N\N=C(N)N)CC(C)(C)C2.
What is the InChIKey of (4Z)-4-(diaminomethylidenehydrazinylidene)-N-(furan-2-ylmethyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is XIDNYKZDVSXYDJ-UUYOSTAYSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-10-14-12(22-23-17(19)20)7-18(2,3)8-13(14)26-15(10)16(24)21-9-11-5-4-6-25-11/h4-6H,7-9H2,1-3H3,(H,21,24)(H4,19,20,23)/b22-12-.
What are the key properties of (4Z)-4-(diaminomethylidenehydrazinylidene)-N-(furan-2-ylmethyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide?
(4Z)-4-(diaminomethylidenehydrazinylidene)-N-(furan-2-ylmethyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 357.41 g/mol, XLogP of 2.06, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-(diaminomethylidenehydrazinylidene)-N-(furan-2-ylmethyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 18835448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).