2-(3,4-dihydro-2H-chromen-4-yl)-1-[3-(2-methylphenyl)cyclobutyl]guanidine

C21H25N3O — CID 120679700

IUPAC2-(3,4-dihydro-2H-chromen-4-yl)-1-[3-(2-methylphenyl)cyclobutyl]guanidine
SMILESCc1ccccc1C1CC(N/C(N)=N/C2CCOc3ccccc32)C1
InChIInChI=1S/C21H25N3O/c1-14-6-2-3-7-17(14)15-12-16(13-15)23-21(22)24-19-10-11-25-20-9-5-4-8-18(19)20/h2-9,15-16,19H,10-13H2,1H3,(H3,22,23,24)
InChIKeyLHFWPPBNUYFDFR-UHFFFAOYSA-N
MW335.45 g/mol
LogP3.67
Rot. Bonds3

About 2-(3,4-dihydro-2H-chromen-4-yl)-1-[3-(2-methylphenyl)cyclobutyl]guanidine

2-(3,4-dihydro-2H-chromen-4-yl)-1-[3-(2-methylphenyl)cyclobutyl]guanidine (PubChem CID 120679700) has the molecular formula C21H25N3O and a molecular weight of 335.45 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-chromen-4-yl)-1-[3-(2-methylphenyl)cyclobutyl]guanidine.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-chromen-4-yl)-1-[3-(2-methylphenyl)cyclobutyl]guanidine
PubChem CID120679700
Molecular FormulaC21H25N3O
Molecular Weight335.45 g/mol
Exact Mass335.20
IUPAC Name2-(3,4-dihydro-2H-chromen-4-yl)-1-[3-(2-methylphenyl)cyclobutyl]guanidine
SMILESCc1ccccc1C1CC(N/C(N)=N/C2CCOc3ccccc32)C1
InChIInChI=1S/C21H25N3O/c1-14-6-2-3-7-17(14)15-12-16(13-15)23-21(22)24-19-10-11-25-20-9-5-4-8-18(19)20/h2-9,15-16,19H,10-13H2,1H3,(H3,22,23,24)
InChIKeyLHFWPPBNUYFDFR-UHFFFAOYSA-N
XLogP3.67
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.67
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-chlorophenyl)cyclobutyl]-2-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 120663259
2-[(4S)-3,4-dihydro-2H-chromen-4-yl]guanidine
CID 94480482
1-(2-benzylcyclopropyl)-2-(3,4-dihydro-2H-chromen-4-yl)guanidine
CID 119148293
ethyl 4-[[N'-(2,3-dihydro-1-benzofuran-3-yl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 110050388
N-(3,4-dihydro-2H-chromen-4-yl)-2-methylcyclopropane-1-carboxamide
CID 16559700
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]guanidine
CID 111599488
ethyl 2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoacetate
CID 62365066
2-N-(3,4-dihydro-2H-chromen-4-yl)-3-methylbenzene-1,2-diamine
CID 115550430
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-propylguanidine;hydroiodide
CID 75418867
1-N-(3,4-dihydro-2H-chromen-4-yl)cyclobutane-1,3-diamine
CID 80560661
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(N-ethyl-2-methylanilino)ethyl]guanidine
CID 111598878

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-chromen-4-yl)-1-[3-(2-methylphenyl)cyclobutyl]guanidine?
The IUPAC name of 2-(3,4-dihydro-2H-chromen-4-yl)-1-[3-(2-methylphenyl)cyclobutyl]guanidine (CID 120679700) is 2-(3,4-dihydro-2H-chromen-4-yl)-1-[3-(2-methylphenyl)cyclobutyl]guanidine.
What is the SMILES notation for 2-(3,4-dihydro-2H-chromen-4-yl)-1-[3-(2-methylphenyl)cyclobutyl]guanidine?
The canonical SMILES for 2-(3,4-dihydro-2H-chromen-4-yl)-1-[3-(2-methylphenyl)cyclobutyl]guanidine is Cc1ccccc1C1CC(N/C(N)=N/C2CCOc3ccccc32)C1.
What is the InChIKey of 2-(3,4-dihydro-2H-chromen-4-yl)-1-[3-(2-methylphenyl)cyclobutyl]guanidine?
The InChIKey is LHFWPPBNUYFDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O/c1-14-6-2-3-7-17(14)15-12-16(13-15)23-21(22)24-19-10-11-25-20-9-5-4-8-18(19)20/h2-9,15-16,19H,10-13H2,1H3,(H3,22,23,24).
What are the key properties of 2-(3,4-dihydro-2H-chromen-4-yl)-1-[3-(2-methylphenyl)cyclobutyl]guanidine?
2-(3,4-dihydro-2H-chromen-4-yl)-1-[3-(2-methylphenyl)cyclobutyl]guanidine has a molecular weight of 335.45 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-chromen-4-yl)-1-[3-(2-methylphenyl)cyclobutyl]guanidine is sourced from PubChem (CID 120679700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).