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

C13H17N3O4 — CID 19162666

IUPACethyl N-[(E)-(2-carbamoyl-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene)amino]carbamate
SMILESCCOC(=O)N/N=C1\CCCc2oc(C(N)=O)c(C)c21
InChIInChI=1S/C13H17N3O4/c1-3-19-13(18)16-15-8-5-4-6-9-10(8)7(2)11(20-9)12(14)17/h3-6H2,1-2H3,(H2,14,17)(H,16,18)/b15-8+
InChIKeyYEYIDZAHALYQOK-OVCLIPMQSA-N
MW279.30 g/mol
LogP1.47
Rot. Bonds3

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

ethyl N-[(E)-(2-carbamoyl-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene)amino]carbamate (PubChem CID 19162666) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is ethyl N-[(E)-(2-carbamoyl-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene)amino]carbamate.

Molecular Properties

Compound Nameethyl N-[(E)-(2-carbamoyl-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene)amino]carbamate
PubChem CID19162666
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Nameethyl N-[(E)-(2-carbamoyl-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene)amino]carbamate
SMILESCCOC(=O)N/N=C1\CCCc2oc(C(N)=O)c(C)c21
InChIInChI=1S/C13H17N3O4/c1-3-19-13(18)16-15-8-5-4-6-9-10(8)7(2)11(20-9)12(14)17/h3-6H2,1-2H3,(H2,14,17)(H,16,18)/b15-8+
InChIKeyYEYIDZAHALYQOK-OVCLIPMQSA-N
XLogP1.47
TPSA106.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

propyl (4E)-4-(ethoxycarbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19162764
ethyl N-[(E)-[2-(3-methoxypropylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate
CID 19162611
ethyl N-[(E)-[3-methyl-2-(4-methylpiperidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate
CID 19162609
ethyl N-[(E)-[3-methyl-2-[[(2-phenylacetyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate
CID 19162728
ethyl N-[(E)-[3-methyl-2-(2-phenylethylcarbamoyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate
CID 19162671
ethyl N-[(E)-[2-[[(2,4-dichlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate
CID 19162724
ethyl N-[(E)-[3-methyl-2-(quinolin-8-ylcarbamoyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate
CID 19162757
(4E)-3-methyl-4-[(2-methylfuran-3-carbonyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161157
ethyl (4E)-4-[(2-bromobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19157056
[(E)-[3-methyl-2-(piperidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]thiourea
CID 19162164
(4E)-4-(carbamoylhydrazinylidene)-N-cyclohexyl-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161990
(4-methylphenyl) (4E)-4-(carbamothioylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19162239

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(E)-(2-carbamoyl-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene)amino]carbamate?
The IUPAC name of ethyl N-[(E)-(2-carbamoyl-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene)amino]carbamate (CID 19162666) is ethyl N-[(E)-(2-carbamoyl-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene)amino]carbamate.
What is the SMILES notation for ethyl N-[(E)-(2-carbamoyl-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene)amino]carbamate?
The canonical SMILES for ethyl N-[(E)-(2-carbamoyl-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene)amino]carbamate is CCOC(=O)N/N=C1\CCCc2oc(C(N)=O)c(C)c21.
What is the InChIKey of ethyl N-[(E)-(2-carbamoyl-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene)amino]carbamate?
The InChIKey is YEYIDZAHALYQOK-OVCLIPMQSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-3-19-13(18)16-15-8-5-4-6-9-10(8)7(2)11(20-9)12(14)17/h3-6H2,1-2H3,(H2,14,17)(H,16,18)/b15-8+.
What are the key properties of ethyl N-[(E)-(2-carbamoyl-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene)amino]carbamate?
ethyl N-[(E)-(2-carbamoyl-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene)amino]carbamate has a molecular weight of 279.30 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(E)-(2-carbamoyl-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene)amino]carbamate is sourced from PubChem (CID 19162666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).