1-(3,4-dihydro-2H-chromen-4-yl)-2-(3-ethoxy-4-methylpentyl)guanidine

C18H29N3O2 — CID 111823053

IUPAC1-(3,4-dihydro-2H-chromen-4-yl)-2-(3-ethoxy-4-methylpentyl)guanidine
SMILESCCOC(CC/N=C(\N)NC1CCOc2ccccc21)C(C)C
InChIInChI=1S/C18H29N3O2/c1-4-22-16(13(2)3)9-11-20-18(19)21-15-10-12-23-17-8-6-5-7-14(15)17/h5-8,13,15-16H,4,9-12H2,1-3H3,(H3,19,20,21)
InChIKeyZAQKRFPUGXOPEE-UHFFFAOYSA-N
MW319.45 g/mol
LogP2.87
Rot. Bonds7

About 1-(3,4-dihydro-2H-chromen-4-yl)-2-(3-ethoxy-4-methylpentyl)guanidine

1-(3,4-dihydro-2H-chromen-4-yl)-2-(3-ethoxy-4-methylpentyl)guanidine (PubChem CID 111823053) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-2-(3-ethoxy-4-methylpentyl)guanidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-yl)-2-(3-ethoxy-4-methylpentyl)guanidine
PubChem CID111823053
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name1-(3,4-dihydro-2H-chromen-4-yl)-2-(3-ethoxy-4-methylpentyl)guanidine
SMILESCCOC(CC/N=C(\N)NC1CCOc2ccccc21)C(C)C
InChIInChI=1S/C18H29N3O2/c1-4-22-16(13(2)3)9-11-20-18(19)21-15-10-12-23-17-8-6-5-7-14(15)17/h5-8,13,15-16H,4,9-12H2,1-3H3,(H3,19,20,21)
InChIKeyZAQKRFPUGXOPEE-UHFFFAOYSA-N
XLogP2.87
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.87
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-(3,4-dihydro-2H-chromen-4-yl)-2-propylguanidine;hydroiodide
CID 75418867
1-(3,4-dihydro-2H-chromen-4-yl)-2-pentylguanidine
CID 111597420
2-[2-[butan-2-yl(methyl)amino]ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 111600095
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(2-methoxyethoxy)ethyl]guanidine
CID 111599164
2-[2-(4-butoxyphenyl)ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
CID 111598438
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine;hydroiodide
CID 111806285
1-(3,4-dihydro-2H-chromen-4-yl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 119146600
1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111598615
1-cyclopropyl-2-(3-ethoxy-4-methylpentyl)guanidine;hydroiodide
CID 111542699
1-(3,4-dihydro-2H-chromen-4-yl)-2-(3-methyl-3-phenylbutyl)guanidine;hydrobromide
CID 155949639
2-(2-anilino-3-methylbutyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 111598079
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-methylphenyl)sulfanylethyl]guanidine
CID 119140682

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-(3-ethoxy-4-methylpentyl)guanidine?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-(3-ethoxy-4-methylpentyl)guanidine (CID 111823053) is 1-(3,4-dihydro-2H-chromen-4-yl)-2-(3-ethoxy-4-methylpentyl)guanidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-2-(3-ethoxy-4-methylpentyl)guanidine?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-2-(3-ethoxy-4-methylpentyl)guanidine is CCOC(CC/N=C(\N)NC1CCOc2ccccc21)C(C)C.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-2-(3-ethoxy-4-methylpentyl)guanidine?
The InChIKey is ZAQKRFPUGXOPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-4-22-16(13(2)3)9-11-20-18(19)21-15-10-12-23-17-8-6-5-7-14(15)17/h5-8,13,15-16H,4,9-12H2,1-3H3,(H3,19,20,21).
What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-2-(3-ethoxy-4-methylpentyl)guanidine?
1-(3,4-dihydro-2H-chromen-4-yl)-2-(3-ethoxy-4-methylpentyl)guanidine has a molecular weight of 319.45 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-chromen-4-yl)-2-(3-ethoxy-4-methylpentyl)guanidine is sourced from PubChem (CID 111823053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).