1,1-diethyl-2-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]guanidine

C16H25N3O2 — CID 75513863

IUPAC1,1-diethyl-2-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]guanidine
SMILESCCN(CC)/C(N)=N/Cc1cc2c(cc1OC)CC(C)O2
InChIInChI=1S/C16H25N3O2/c1-5-19(6-2)16(17)18-10-13-9-15-12(7-11(3)21-15)8-14(13)20-4/h8-9,11H,5-7,10H2,1-4H3,(H2,17,18)
InChIKeyNKXSFKSICCBEJS-UHFFFAOYSA-N
MW291.40 g/mol
LogP2.18
Rot. Bonds5

About 1,1-diethyl-2-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]guanidine

1,1-diethyl-2-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]guanidine (PubChem CID 75513863) has the molecular formula C16H25N3O2 and a molecular weight of 291.40 g/mol. Its IUPAC name is 1,1-diethyl-2-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]guanidine.

Molecular Properties

Compound Name1,1-diethyl-2-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]guanidine
PubChem CID75513863
Molecular FormulaC16H25N3O2
Molecular Weight291.40 g/mol
Exact Mass291.19
IUPAC Name1,1-diethyl-2-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]guanidine
SMILESCCN(CC)/C(N)=N/Cc1cc2c(cc1OC)CC(C)O2
InChIInChI=1S/C16H25N3O2/c1-5-19(6-2)16(17)18-10-13-9-15-12(7-11(3)21-15)8-14(13)20-4/h8-9,11H,5-7,10H2,1-4H3,(H2,17,18)
InChIKeyNKXSFKSICCBEJS-UHFFFAOYSA-N
XLogP2.18
TPSA60.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]guanidine;hydroiodide
CID 110884474
2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)ethanamine
CID 3951670
2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)acetic acid
CID 83890473
2-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]acetamide
CID 78911544
2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111034242
4-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)butan-1-amine
CID 115349672
2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111034251
2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111034216
3-ethyl-2-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109385433
N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]pentan-3-amine
CID 78910481
2-(6-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)ethanamine
CID 83883232
3-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]propanoic acid
CID 115349492

Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-2-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]guanidine?
The IUPAC name of 1,1-diethyl-2-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]guanidine (CID 75513863) is 1,1-diethyl-2-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]guanidine.
What is the SMILES notation for 1,1-diethyl-2-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]guanidine?
The canonical SMILES for 1,1-diethyl-2-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]guanidine is CCN(CC)/C(N)=N/Cc1cc2c(cc1OC)CC(C)O2.
What is the InChIKey of 1,1-diethyl-2-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]guanidine?
The InChIKey is NKXSFKSICCBEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-5-19(6-2)16(17)18-10-13-9-15-12(7-11(3)21-15)8-14(13)20-4/h8-9,11H,5-7,10H2,1-4H3,(H2,17,18).
What are the key properties of 1,1-diethyl-2-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]guanidine?
1,1-diethyl-2-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]guanidine has a molecular weight of 291.40 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-2-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]guanidine is sourced from PubChem (CID 75513863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).