ethyl N-[(E)-[3-methyl-2-(quinolin-8-ylcarbamoyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate

C22H22N4O4 — CID 19162757

IUPACethyl N-[(E)-[3-methyl-2-(quinolin-8-ylcarbamoyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate
SMILESCCOC(=O)N/N=C1\CCCc2oc(C(=O)Nc3cccc4cccnc34)c(C)c21
InChIInChI=1S/C22H22N4O4/c1-3-29-22(28)26-25-15-9-5-11-17-18(15)13(2)20(30-17)21(27)24-16-10-4-7-14-8-6-12-23-19(14)16/h4,6-8,10,12H,3,5,9,11H2,1-2H3,(H,24,27)(H,26,28)/b25-15+
InChIKeyMBNUXKZWQMFOGV-MFKUBSTISA-N
MW406.44 g/mol
LogP4.18
Rot. Bonds4

About ethyl N-[(E)-[3-methyl-2-(quinolin-8-ylcarbamoyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate

ethyl N-[(E)-[3-methyl-2-(quinolin-8-ylcarbamoyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate (PubChem CID 19162757) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is ethyl N-[(E)-[3-methyl-2-(quinolin-8-ylcarbamoyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate.

Molecular Properties

Compound Nameethyl N-[(E)-[3-methyl-2-(quinolin-8-ylcarbamoyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate
PubChem CID19162757
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Nameethyl N-[(E)-[3-methyl-2-(quinolin-8-ylcarbamoyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate
SMILESCCOC(=O)N/N=C1\CCCc2oc(C(=O)Nc3cccc4cccnc34)c(C)c21
InChIInChI=1S/C22H22N4O4/c1-3-29-22(28)26-25-15-9-5-11-17-18(15)13(2)20(30-17)21(27)24-16-10-4-7-14-8-6-12-23-19(14)16/h4,6-8,10,12H,3,5,9,11H2,1-2H3,(H,24,27)(H,26,28)/b25-15+
InChIKeyMBNUXKZWQMFOGV-MFKUBSTISA-N
XLogP4.18
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(4E)-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-N-quinolin-8-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19158226
(4E)-3-methyl-4-(phenylhydrazinylidene)-N-quinolin-8-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161919
ethyl 2-[[(4E)-3-methyl-4-(pyridine-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate
CID 19158720
(4E)-3-methyl-N-quinolin-8-yl-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161752
ethyl N-[(E)-(2-carbamoyl-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene)amino]carbamate
CID 19162666
ethyl N-[(E)-[3-methyl-2-[[(2-phenylacetyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate
CID 19162728
N-[(E)-[3-methyl-2-[(2-methylphenyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide
CID 19158667
(4E)-3-methyl-4-[(2-phenoxyacetyl)hydrazinylidene]-N-quinolin-5-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160241
N-[(E)-[2-[(2-methoxyphenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide
CID 19158670
(4E)-4-(carbamoylhydrazinylidene)-N-(2,3-dichlorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162017
ethyl 2-[[(4E)-4-[(4-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate
CID 19156368
ethyl 2-[[(4E)-4-[(2-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate
CID 19157376

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(E)-[3-methyl-2-(quinolin-8-ylcarbamoyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate?
The IUPAC name of ethyl N-[(E)-[3-methyl-2-(quinolin-8-ylcarbamoyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate (CID 19162757) is ethyl N-[(E)-[3-methyl-2-(quinolin-8-ylcarbamoyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate.
What is the SMILES notation for ethyl N-[(E)-[3-methyl-2-(quinolin-8-ylcarbamoyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate?
The canonical SMILES for ethyl N-[(E)-[3-methyl-2-(quinolin-8-ylcarbamoyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate is CCOC(=O)N/N=C1\CCCc2oc(C(=O)Nc3cccc4cccnc34)c(C)c21.
What is the InChIKey of ethyl N-[(E)-[3-methyl-2-(quinolin-8-ylcarbamoyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate?
The InChIKey is MBNUXKZWQMFOGV-MFKUBSTISA-N. The full InChI is InChI=1S/C22H22N4O4/c1-3-29-22(28)26-25-15-9-5-11-17-18(15)13(2)20(30-17)21(27)24-16-10-4-7-14-8-6-12-23-19(14)16/h4,6-8,10,12H,3,5,9,11H2,1-2H3,(H,24,27)(H,26,28)/b25-15+.
What are the key properties of ethyl N-[(E)-[3-methyl-2-(quinolin-8-ylcarbamoyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate?
ethyl N-[(E)-[3-methyl-2-(quinolin-8-ylcarbamoyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate has a molecular weight of 406.44 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(E)-[3-methyl-2-(quinolin-8-ylcarbamoyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate is sourced from PubChem (CID 19162757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).