(4Z)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-N-(4-propan-2-ylphenyl)-5,7-dihydro-1-benzofuran-2-carboxamide

C22H28N4O3 — CID 18835754

IUPAC(4Z)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-N-(4-propan-2-ylphenyl)-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2ccc(C(C)C)cc2)oc2c1/C(=N\NC(N)=O)CC(C)(C)C2
InChIInChI=1S/C22H28N4O3/c1-12(2)14-6-8-15(9-7-14)24-20(27)19-13(3)18-16(25-26-21(23)28)10-22(4,5)11-17(18)29-19/h6-9,12H,10-11H2,1-5H3,(H,24,27)(H3,23,26,28)/b25-16-
InChIKeyMGWPMJIEOLNGAT-XYGWBWBKSA-N
MW396.49 g/mol
LogP4.31
Rot. Bonds4

About (4Z)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-N-(4-propan-2-ylphenyl)-5,7-dihydro-1-benzofuran-2-carboxamide

(4Z)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-N-(4-propan-2-ylphenyl)-5,7-dihydro-1-benzofuran-2-carboxamide (PubChem CID 18835754) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is (4Z)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-N-(4-propan-2-ylphenyl)-5,7-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4Z)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-N-(4-propan-2-ylphenyl)-5,7-dihydro-1-benzofuran-2-carboxamide
PubChem CID18835754
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name(4Z)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-N-(4-propan-2-ylphenyl)-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2ccc(C(C)C)cc2)oc2c1/C(=N\NC(N)=O)CC(C)(C)C2
InChIInChI=1S/C22H28N4O3/c1-12(2)14-6-8-15(9-7-14)24-20(27)19-13(3)18-16(25-26-21(23)28)10-22(4,5)11-17(18)29-19/h6-9,12H,10-11H2,1-5H3,(H,24,27)(H3,23,26,28)/b25-16-
InChIKeyMGWPMJIEOLNGAT-XYGWBWBKSA-N
XLogP4.31
TPSA109.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.31
H-Bond Donors ≤ 53
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

(4Z)-N-(4-bromophenyl)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835805
(4E)-4-(carbamoylhydrazinylidene)-3-methyl-N-(4-propan-2-ylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161987
(4Z)-N-(1,3-benzodioxol-5-yl)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835732
(4Z)-4-(carbamothioylhydrazinylidene)-N-(4-ethylphenyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835574
(4Z)-4-(carbamothioylhydrazinylidene)-N-(3-chloro-4-methylphenyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835582
(4Z)-N-(2-bromophenyl)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835795
(4Z)-N-butan-2-yl-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835697
[(Z)-[2-[[(4-chlorobenzoyl)amino]carbamoyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-ylidene]amino]urea
CID 18835817
(4Z)-N-(4-chlorophenyl)-4-(diaminomethylidenehydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835471
(4Z)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-N-naphthalen-1-yl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835777
(4Z)-N-(4-iodophenyl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835306
(4Z)-N-(4-acetylphenyl)-4-(diaminomethylidenehydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835477

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-N-(4-propan-2-ylphenyl)-5,7-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of (4Z)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-N-(4-propan-2-ylphenyl)-5,7-dihydro-1-benzofuran-2-carboxamide (CID 18835754) is (4Z)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-N-(4-propan-2-ylphenyl)-5,7-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4Z)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-N-(4-propan-2-ylphenyl)-5,7-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for (4Z)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-N-(4-propan-2-ylphenyl)-5,7-dihydro-1-benzofuran-2-carboxamide is Cc1c(C(=O)Nc2ccc(C(C)C)cc2)oc2c1/C(=N\NC(N)=O)CC(C)(C)C2.
What is the InChIKey of (4Z)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-N-(4-propan-2-ylphenyl)-5,7-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is MGWPMJIEOLNGAT-XYGWBWBKSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-12(2)14-6-8-15(9-7-14)24-20(27)19-13(3)18-16(25-26-21(23)28)10-22(4,5)11-17(18)29-19/h6-9,12H,10-11H2,1-5H3,(H,24,27)(H3,23,26,28)/b25-16-.
What are the key properties of (4Z)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-N-(4-propan-2-ylphenyl)-5,7-dihydro-1-benzofuran-2-carboxamide?
(4Z)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-N-(4-propan-2-ylphenyl)-5,7-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 396.49 g/mol, XLogP of 4.31, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-N-(4-propan-2-ylphenyl)-5,7-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 18835754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).