1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-[(1S)-1-(5-methylfuran-2-yl)ethyl]guanidine

C19H25N3O2 — CID 97055859

IUPAC1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-[(1S)-1-(5-methylfuran-2-yl)ethyl]guanidine
SMILESC/N=C(/NCCc1ccc2c(c1)CCO2)N[C@@H](C)c1ccc(C)o1
InChIInChI=1S/C19H25N3O2/c1-13-4-6-17(24-13)14(2)22-19(20-3)21-10-8-15-5-7-18-16(12-15)9-11-23-18/h4-7,12,14H,8-11H2,1-3H3,(H2,20,21,22)/t14-/m0/s1
InChIKeyPBHGWERXGDFUFP-AWEZNQCLSA-N
MW327.43 g/mol
LogP2.99
Rot. Bonds5

About 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-[(1S)-1-(5-methylfuran-2-yl)ethyl]guanidine

1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-[(1S)-1-(5-methylfuran-2-yl)ethyl]guanidine (PubChem CID 97055859) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-[(1S)-1-(5-methylfuran-2-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-[(1S)-1-(5-methylfuran-2-yl)ethyl]guanidine
PubChem CID97055859
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-[(1S)-1-(5-methylfuran-2-yl)ethyl]guanidine
SMILESC/N=C(/NCCc1ccc2c(c1)CCO2)N[C@@H](C)c1ccc(C)o1
InChIInChI=1S/C19H25N3O2/c1-13-4-6-17(24-13)14(2)22-19(20-3)21-10-8-15-5-7-18-16(12-15)9-11-23-18/h4-7,12,14H,8-11H2,1-3H3,(H2,20,21,22)/t14-/m0/s1
InChIKeyPBHGWERXGDFUFP-AWEZNQCLSA-N
XLogP2.99
TPSA58.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.99
H-Bond Donors ≤ 52
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

1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111563049
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111562549
propan-2-yl 3-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111562766
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[1-(5-methylfuran-2-yl)ethyl]urea
CID 51116321
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111563468
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111562794
1-cyclopentyl-3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111826609
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111562226
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111562296
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111562559
1-[(5-bromothiophen-2-yl)methyl]-3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methylguanidine
CID 111563242
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine
CID 111562780

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-[(1S)-1-(5-methylfuran-2-yl)ethyl]guanidine?
The IUPAC name of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-[(1S)-1-(5-methylfuran-2-yl)ethyl]guanidine (CID 97055859) is 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-[(1S)-1-(5-methylfuran-2-yl)ethyl]guanidine.
What is the SMILES notation for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-[(1S)-1-(5-methylfuran-2-yl)ethyl]guanidine?
The canonical SMILES for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-[(1S)-1-(5-methylfuran-2-yl)ethyl]guanidine is C/N=C(/NCCc1ccc2c(c1)CCO2)N[C@@H](C)c1ccc(C)o1.
What is the InChIKey of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-[(1S)-1-(5-methylfuran-2-yl)ethyl]guanidine?
The InChIKey is PBHGWERXGDFUFP-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-13-4-6-17(24-13)14(2)22-19(20-3)21-10-8-15-5-7-18-16(12-15)9-11-23-18/h4-7,12,14H,8-11H2,1-3H3,(H2,20,21,22)/t14-/m0/s1.
What are the key properties of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-[(1S)-1-(5-methylfuran-2-yl)ethyl]guanidine?
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-[(1S)-1-(5-methylfuran-2-yl)ethyl]guanidine has a molecular weight of 327.43 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-[(1S)-1-(5-methylfuran-2-yl)ethyl]guanidine is sourced from PubChem (CID 97055859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).