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

C17H25N3O5 — CID 19162611

IUPACethyl N-[(E)-[2-(3-methoxypropylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate
SMILESCCOC(=O)N/N=C1\CCCc2oc(C(=O)NCCCOC)c(C)c21
InChIInChI=1S/C17H25N3O5/c1-4-24-17(22)20-19-12-7-5-8-13-14(12)11(2)15(25-13)16(21)18-9-6-10-23-3/h4-10H2,1-3H3,(H,18,21)(H,20,22)/b19-12+
InChIKeyQZHAXUUQHOXASW-XDHOZWIPSA-N
MW351.40 g/mol
LogP2.14
Rot. Bonds7

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

ethyl N-[(E)-[2-(3-methoxypropylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate (PubChem CID 19162611) has the molecular formula C17H25N3O5 and a molecular weight of 351.40 g/mol. Its IUPAC name is ethyl N-[(E)-[2-(3-methoxypropylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate.

Molecular Properties

Compound Nameethyl N-[(E)-[2-(3-methoxypropylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate
PubChem CID19162611
Molecular FormulaC17H25N3O5
Molecular Weight351.40 g/mol
Exact Mass351.18
IUPAC Nameethyl N-[(E)-[2-(3-methoxypropylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate
SMILESCCOC(=O)N/N=C1\CCCc2oc(C(=O)NCCCOC)c(C)c21
InChIInChI=1S/C17H25N3O5/c1-4-24-17(22)20-19-12-7-5-8-13-14(12)11(2)15(25-13)16(21)18-9-6-10-23-3/h4-10H2,1-3H3,(H,18,21)(H,20,22)/b19-12+
InChIKeyQZHAXUUQHOXASW-XDHOZWIPSA-N
XLogP2.14
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[(E)-[3-methyl-2-(2-phenylethylcarbamoyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate
CID 19162671
ethyl N-[(E)-(2-carbamoyl-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene)amino]carbamate
CID 19162666
propyl (4E)-4-(ethoxycarbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19162764
(4E)-N-(3-methoxypropyl)-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162443
(4E)-4-(benzenesulfonylhydrazinylidene)-N-(3-methoxypropyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159422
(4E)-4-(benzoylhydrazinylidene)-N-(2-methoxyethyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155055
5-bromo-N-[(E)-[2-(2-methoxyethylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide
CID 19160765
(4E)-N-(2-methoxyethyl)-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162442
(4E)-N-(2-methoxyethyl)-3-methyl-4-(naphthalene-1-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157743
(4E)-3-methyl-4-[(4-methylbenzoyl)hydrazinylidene]-N-propyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155272
ethyl N-[(E)-[3-methyl-2-(quinolin-8-ylcarbamoyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate
CID 19162757
(4E)-4-(carbamoylhydrazinylidene)-N-cyclohexyl-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161990

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(E)-[2-(3-methoxypropylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate?
The IUPAC name of ethyl N-[(E)-[2-(3-methoxypropylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate (CID 19162611) is ethyl N-[(E)-[2-(3-methoxypropylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate.
What is the SMILES notation for ethyl N-[(E)-[2-(3-methoxypropylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate?
The canonical SMILES for ethyl N-[(E)-[2-(3-methoxypropylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate is CCOC(=O)N/N=C1\CCCc2oc(C(=O)NCCCOC)c(C)c21.
What is the InChIKey of ethyl N-[(E)-[2-(3-methoxypropylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate?
The InChIKey is QZHAXUUQHOXASW-XDHOZWIPSA-N. The full InChI is InChI=1S/C17H25N3O5/c1-4-24-17(22)20-19-12-7-5-8-13-14(12)11(2)15(25-13)16(21)18-9-6-10-23-3/h4-10H2,1-3H3,(H,18,21)(H,20,22)/b19-12+.
What are the key properties of ethyl N-[(E)-[2-(3-methoxypropylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate?
ethyl N-[(E)-[2-(3-methoxypropylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate has a molecular weight of 351.40 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(E)-[2-(3-methoxypropylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate is sourced from PubChem (CID 19162611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).