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

C19H21BrN4O3 — CID 18835795

IUPAC(4Z)-N-(2-bromophenyl)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2ccccc2Br)oc2c1/C(=N\NC(N)=O)CC(C)(C)C2
InChIInChI=1S/C19H21BrN4O3/c1-10-15-13(23-24-18(21)26)8-19(2,3)9-14(15)27-16(10)17(25)22-12-7-5-4-6-11(12)20/h4-7H,8-9H2,1-3H3,(H,22,25)(H3,21,24,26)/b23-13-
InChIKeyAIDGVGOXRSBZTE-QRVIBDJDSA-N
MW433.31 g/mol
LogP3.95
Rot. Bonds3

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

(4Z)-N-(2-bromophenyl)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide (PubChem CID 18835795) has the molecular formula C19H21BrN4O3 and a molecular weight of 433.31 g/mol. Its IUPAC name is (4Z)-N-(2-bromophenyl)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4Z)-N-(2-bromophenyl)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
PubChem CID18835795
Molecular FormulaC19H21BrN4O3
Molecular Weight433.31 g/mol
Exact Mass432.08
IUPAC Name(4Z)-N-(2-bromophenyl)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2ccccc2Br)oc2c1/C(=N\NC(N)=O)CC(C)(C)C2
InChIInChI=1S/C19H21BrN4O3/c1-10-15-13(23-24-18(21)26)8-19(2,3)9-14(15)27-16(10)17(25)22-12-7-5-4-6-11(12)20/h4-7H,8-9H2,1-3H3,(H,22,25)(H3,21,24,26)/b23-13-
InChIKeyAIDGVGOXRSBZTE-QRVIBDJDSA-N
XLogP3.95
TPSA109.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.31
LogP ≤ 53.95
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-(2-bromophenyl)-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835134
(4Z)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-N-naphthalen-1-yl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835777
(4Z)-N-(4-bromophenyl)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835805
(4Z)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-N-(4-propan-2-ylphenyl)-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835754
phenyl (4Z)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylate
CID 18835849
(4Z)-N-(1,3-benzodioxol-5-yl)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835732
[(Z)-[2-[[(4-chlorobenzoyl)amino]carbamoyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-ylidene]amino]urea
CID 18835817
(4Z)-4-(carbamothioylhydrazinylidene)-3,6,6-trimethyl-N-(2-methylquinolin-4-yl)-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835547
(4Z)-4-(carbamothioylhydrazinylidene)-N-(2,4-dichlorophenyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835545
[(Z)-[3,6,6-trimethyl-2-[[(2-nitrobenzoyl)amino]carbamoyl]-5,7-dihydro-1-benzofuran-4-ylidene]amino]urea
CID 18835820
(4Z)-N-(4-iodophenyl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835306
(4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-N-[2-(trifluoromethyl)phenyl]-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835245

Frequently Asked Questions

What is the IUPAC name of (4Z)-N-(2-bromophenyl)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of (4Z)-N-(2-bromophenyl)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide (CID 18835795) is (4Z)-N-(2-bromophenyl)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4Z)-N-(2-bromophenyl)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for (4Z)-N-(2-bromophenyl)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide is Cc1c(C(=O)Nc2ccccc2Br)oc2c1/C(=N\NC(N)=O)CC(C)(C)C2.
What is the InChIKey of (4Z)-N-(2-bromophenyl)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is AIDGVGOXRSBZTE-QRVIBDJDSA-N. The full InChI is InChI=1S/C19H21BrN4O3/c1-10-15-13(23-24-18(21)26)8-19(2,3)9-14(15)27-16(10)17(25)22-12-7-5-4-6-11(12)20/h4-7H,8-9H2,1-3H3,(H,22,25)(H3,21,24,26)/b23-13-.
What are the key properties of (4Z)-N-(2-bromophenyl)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide?
(4Z)-N-(2-bromophenyl)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 433.31 g/mol, XLogP of 3.95, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-N-(2-bromophenyl)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 18835795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).