1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-(3-phenylprop-2-ynyl)guanidine

C21H23N3O — CID 119152361

IUPAC1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-(3-phenylprop-2-ynyl)guanidine
SMILESCCN/C(=N\CC#Cc1ccccc1)NC1CCOc2ccccc21
InChIInChI=1S/C21H23N3O/c1-2-22-21(23-15-8-11-17-9-4-3-5-10-17)24-19-14-16-25-20-13-7-6-12-18(19)20/h3-7,9-10,12-13,19H,2,14-16H2,1H3,(H2,22,23,24)
InChIKeyYLVXJIKDKMINGV-UHFFFAOYSA-N
MW333.44 g/mol
LogP3.12
Rot. Bonds3

About 1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-(3-phenylprop-2-ynyl)guanidine

1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-(3-phenylprop-2-ynyl)guanidine (PubChem CID 119152361) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-(3-phenylprop-2-ynyl)guanidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-(3-phenylprop-2-ynyl)guanidine
PubChem CID119152361
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-(3-phenylprop-2-ynyl)guanidine
SMILESCCN/C(=N\CC#Cc1ccccc1)NC1CCOc2ccccc21
InChIInChI=1S/C21H23N3O/c1-2-22-21(23-15-8-11-17-9-4-3-5-10-17)24-19-14-16-25-20-13-7-6-12-18(19)20/h3-7,9-10,12-13,19H,2,14-16H2,1H3,(H2,22,23,24)
InChIKeyYLVXJIKDKMINGV-UHFFFAOYSA-N
XLogP3.12
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 53.12
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide
CID 111980740
2-[(4-cyanophenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)-3-ethylguanidine
CID 111316022
1-(3,4-dihydro-2H-chromen-4-yl)-3-(3-phenylprop-2-ynyl)urea
CID 51077520
N-[2-[[(3,4-dihydro-2H-chromen-4-ylamino)-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide
CID 111316008
1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111515307
1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111316039
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-(3-phenylprop-2-ynyl)guanidine;hydroiodide
CID 119153082
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 109392223
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-(3,4-dihydro-2H-chromen-4-yl)-3-ethylguanidine
CID 111502329
1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[2-[(2-methoxyphenyl)methoxy]ethyl]guanidine;hydroiodide
CID 109402305
2-[[(3,4-dihydro-2H-chromen-4-ylamino)-(propylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111906815
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
CID 111316081

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-(3-phenylprop-2-ynyl)guanidine?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-(3-phenylprop-2-ynyl)guanidine (CID 119152361) is 1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-(3-phenylprop-2-ynyl)guanidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-(3-phenylprop-2-ynyl)guanidine?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-(3-phenylprop-2-ynyl)guanidine is CCN/C(=N\CC#Cc1ccccc1)NC1CCOc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-(3-phenylprop-2-ynyl)guanidine?
The InChIKey is YLVXJIKDKMINGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O/c1-2-22-21(23-15-8-11-17-9-4-3-5-10-17)24-19-14-16-25-20-13-7-6-12-18(19)20/h3-7,9-10,12-13,19H,2,14-16H2,1H3,(H2,22,23,24).
What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-(3-phenylprop-2-ynyl)guanidine?
1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-(3-phenylprop-2-ynyl)guanidine has a molecular weight of 333.44 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-(3-phenylprop-2-ynyl)guanidine is sourced from PubChem (CID 119152361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).