2-(2,3-dihydro-1-benzofuran-3-yl)-1-(6-methylheptan-2-yl)guanidine

C17H27N3O — CID 110050348

IUPAC2-(2,3-dihydro-1-benzofuran-3-yl)-1-(6-methylheptan-2-yl)guanidine
SMILESCC(C)CCCC(C)N/C(N)=N/C1COc2ccccc21
InChIInChI=1S/C17H27N3O/c1-12(2)7-6-8-13(3)19-17(18)20-15-11-21-16-10-5-4-9-14(15)16/h4-5,9-10,12-13,15H,6-8,11H2,1-3H3,(H3,18,19,20)
InChIKeyQMKPAUWROMTNRY-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.24
Rot. Bonds6

About 2-(2,3-dihydro-1-benzofuran-3-yl)-1-(6-methylheptan-2-yl)guanidine

2-(2,3-dihydro-1-benzofuran-3-yl)-1-(6-methylheptan-2-yl)guanidine (PubChem CID 110050348) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzofuran-3-yl)-1-(6-methylheptan-2-yl)guanidine.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzofuran-3-yl)-1-(6-methylheptan-2-yl)guanidine
PubChem CID110050348
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name2-(2,3-dihydro-1-benzofuran-3-yl)-1-(6-methylheptan-2-yl)guanidine
SMILESCC(C)CCCC(C)N/C(N)=N/C1COc2ccccc21
InChIInChI=1S/C17H27N3O/c1-12(2)7-6-8-13(3)19-17(18)20-15-11-21-16-10-5-4-9-14(15)16/h4-5,9-10,12-13,15H,6-8,11H2,1-3H3,(H3,18,19,20)
InChIKeyQMKPAUWROMTNRY-UHFFFAOYSA-N
XLogP3.24
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(2,3-dihydro-1-benzofuran-3-yl)-1-phenylguanidine;hydroiodide
CID 111337650
N-(4-amino-4-hydroxyiminobutan-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide
CID 77020855
ethyl 4-[[N'-(2,3-dihydro-1-benzofuran-3-yl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 110050388
2-(2,3-dihydro-1-benzofuran-3-yl)-1-[2-(trifluoromethoxy)phenyl]guanidine
CID 110050328
(2R)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-methylheptan-2-amine
CID 125480047
N-(4-chlorobutan-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide
CID 83179536
4-[(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]pentan-1-ol
CID 113422664
1-[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-(2-methylpropoxy)urea
CID 97326852
1-[(1R)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-(2-methylpropoxy)urea
CID 97326853
N'-(2,3-dihydro-1-benzofuran-3-yl)thiomorpholine-4-carboximidamide
CID 86792138
N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide
CID 77038856
2-(3-hydroxy-2-phenylpropyl)-1-(6-methylheptan-2-yl)guanidine
CID 111799938

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzofuran-3-yl)-1-(6-methylheptan-2-yl)guanidine?
The IUPAC name of 2-(2,3-dihydro-1-benzofuran-3-yl)-1-(6-methylheptan-2-yl)guanidine (CID 110050348) is 2-(2,3-dihydro-1-benzofuran-3-yl)-1-(6-methylheptan-2-yl)guanidine.
What is the SMILES notation for 2-(2,3-dihydro-1-benzofuran-3-yl)-1-(6-methylheptan-2-yl)guanidine?
The canonical SMILES for 2-(2,3-dihydro-1-benzofuran-3-yl)-1-(6-methylheptan-2-yl)guanidine is CC(C)CCCC(C)N/C(N)=N/C1COc2ccccc21.
What is the InChIKey of 2-(2,3-dihydro-1-benzofuran-3-yl)-1-(6-methylheptan-2-yl)guanidine?
The InChIKey is QMKPAUWROMTNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-12(2)7-6-8-13(3)19-17(18)20-15-11-21-16-10-5-4-9-14(15)16/h4-5,9-10,12-13,15H,6-8,11H2,1-3H3,(H3,18,19,20).
What are the key properties of 2-(2,3-dihydro-1-benzofuran-3-yl)-1-(6-methylheptan-2-yl)guanidine?
2-(2,3-dihydro-1-benzofuran-3-yl)-1-(6-methylheptan-2-yl)guanidine has a molecular weight of 289.42 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1-benzofuran-3-yl)-1-(6-methylheptan-2-yl)guanidine is sourced from PubChem (CID 110050348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).