2-(2-cyclobutyl-2-methylpropyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine

C18H27N3O — CID 122097645

IUPAC2-(2-cyclobutyl-2-methylpropyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
SMILESCC(C)(C/N=C(\N)NC1CCOc2ccccc21)C1CCC1
InChIInChI=1S/C18H27N3O/c1-18(2,13-6-5-7-13)12-20-17(19)21-15-10-11-22-16-9-4-3-8-14(15)16/h3-4,8-9,13,15H,5-7,10-12H2,1-2H3,(H3,19,20,21)
InChIKeyPOFALGIZAVUQAJ-UHFFFAOYSA-N
MW301.43 g/mol
LogP3.24
Rot. Bonds4

About 2-(2-cyclobutyl-2-methylpropyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine

2-(2-cyclobutyl-2-methylpropyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine (PubChem CID 122097645) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is 2-(2-cyclobutyl-2-methylpropyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine.

Molecular Properties

Compound Name2-(2-cyclobutyl-2-methylpropyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
PubChem CID122097645
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC Name2-(2-cyclobutyl-2-methylpropyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
SMILESCC(C)(C/N=C(\N)NC1CCOc2ccccc21)C1CCC1
InChIInChI=1S/C18H27N3O/c1-18(2,13-6-5-7-13)12-20-17(19)21-15-10-11-22-16-9-4-3-8-14(15)16/h3-4,8-9,13,15H,5-7,10-12H2,1-2H3,(H3,19,20,21)
InChIKeyPOFALGIZAVUQAJ-UHFFFAOYSA-N
XLogP3.24
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
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

1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-methyl-2-(4-methylphenyl)propyl]guanidine
CID 111600276
1-(3,4-dihydro-2H-chromen-4-yl)-2-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111598897
2-[2-(4-chlorophenyl)-2-methylpropyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 111599305
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]guanidine
CID 111599534
1-(3,4-dihydro-2H-chromen-4-yl)-2-propylguanidine;hydroiodide
CID 75418867
2-[2-(3-chlorophenyl)-2-methylpropyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
CID 111599802
1-(3,4-dihydro-2H-chromen-4-yl)-2-(3-methyl-3-phenylbutyl)guanidine;hydrobromide
CID 155949639
1-(3,4-dihydro-2H-chromen-4-yl)-2-pentylguanidine
CID 111597420
1-(3,4-dihydro-2H-chromen-4-yl)-2-(2-hydroxy-2,3-diphenylpropyl)guanidine
CID 111821957
2-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 111823694
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[1-(dimethylamino)cyclopropyl]methyl]guanidine
CID 122099464
1-(3,4-dihydro-2H-chromen-4-yl)-2-(oxolan-2-ylmethyl)guanidine
CID 110913382

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclobutyl-2-methylpropyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine?
The IUPAC name of 2-(2-cyclobutyl-2-methylpropyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine (CID 122097645) is 2-(2-cyclobutyl-2-methylpropyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine.
What is the SMILES notation for 2-(2-cyclobutyl-2-methylpropyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine?
The canonical SMILES for 2-(2-cyclobutyl-2-methylpropyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine is CC(C)(C/N=C(\N)NC1CCOc2ccccc21)C1CCC1.
What is the InChIKey of 2-(2-cyclobutyl-2-methylpropyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine?
The InChIKey is POFALGIZAVUQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O/c1-18(2,13-6-5-7-13)12-20-17(19)21-15-10-11-22-16-9-4-3-8-14(15)16/h3-4,8-9,13,15H,5-7,10-12H2,1-2H3,(H3,19,20,21).
What are the key properties of 2-(2-cyclobutyl-2-methylpropyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine?
2-(2-cyclobutyl-2-methylpropyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine has a molecular weight of 301.43 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclobutyl-2-methylpropyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine is sourced from PubChem (CID 122097645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).