2-[(E)-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]guanidine

C13H18N4O2 — CID 97305702

IUPAC2-[(E)-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]guanidine
SMILESCCOc1cc2c(cc1/C=N/N=C(N)N)O[C@H](C)C2
InChIInChI=1S/C13H18N4O2/c1-3-18-11-5-9-4-8(2)19-12(9)6-10(11)7-16-17-13(14)15/h5-8H,3-4H2,1-2H3,(H4,14,15,17)/b16-7+/t8-/m1/s1
InChIKeyQPDGPYHCJKCKGP-XUNMKLQISA-N
MW262.31 g/mol
LogP1.02
Rot. Bonds4

About 2-[(E)-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]guanidine

2-[(E)-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]guanidine (PubChem CID 97305702) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-[(E)-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]guanidine.

Molecular Properties

Compound Name2-[(E)-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]guanidine
PubChem CID97305702
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name2-[(E)-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]guanidine
SMILESCCOc1cc2c(cc1/C=N/N=C(N)N)O[C@H](C)C2
InChIInChI=1S/C13H18N4O2/c1-3-18-11-5-9-4-8(2)19-12(9)6-10(11)7-16-17-13(14)15/h5-8H,3-4H2,1-2H3,(H4,14,15,17)/b16-7+/t8-/m1/s1
InChIKeyQPDGPYHCJKCKGP-XUNMKLQISA-N
XLogP1.02
TPSA95.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(E)-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(E)-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylideneamino]guanidine
CID 60641974
(NZ)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylidene]hydroxylamine
CID 94671581
(Z)-4-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-3-methylbut-3-en-2-amine
CID 103091815
N-[(Z)-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-4-fluorobenzamide
CID 9016663
6-(3-bromo-2-methylprop-1-enyl)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran
CID 79322608
2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]guanidine;hydroiodide
CID 110884474
N-[(Z)-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]pyridine-4-carboxamide
CID 9015212
3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-methylprop-2-enoic acid
CID 79727133
4-[(2Z)-2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylidene]hydrazinyl]benzoic acid
CID 9013025
N-[(Z)-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]pyridine-2-carboxamide
CID 9015674
3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N,N-diethylprop-2-enamide
CID 78777224
3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-ethylprop-2-enamide
CID 75266200

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]guanidine?
The IUPAC name of 2-[(E)-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]guanidine (CID 97305702) is 2-[(E)-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]guanidine.
What is the SMILES notation for 2-[(E)-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]guanidine?
The canonical SMILES for 2-[(E)-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]guanidine is CCOc1cc2c(cc1/C=N/N=C(N)N)O[C@H](C)C2.
What is the InChIKey of 2-[(E)-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]guanidine?
The InChIKey is QPDGPYHCJKCKGP-XUNMKLQISA-N. The full InChI is InChI=1S/C13H18N4O2/c1-3-18-11-5-9-4-8(2)19-12(9)6-10(11)7-16-17-13(14)15/h5-8H,3-4H2,1-2H3,(H4,14,15,17)/b16-7+/t8-/m1/s1.
What are the key properties of 2-[(E)-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]guanidine?
2-[(E)-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]guanidine has a molecular weight of 262.31 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]guanidine is sourced from PubChem (CID 97305702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).