1-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine

C21H27N3O2 — CID 111837467

IUPAC1-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine
SMILESC/N=C(\NCCOc1ccc(C)cc1)NCC1CCOc2ccccc21
InChIInChI=1S/C21H27N3O2/c1-16-7-9-18(10-8-16)25-14-12-23-21(22-2)24-15-17-11-13-26-20-6-4-3-5-19(17)20/h3-10,17H,11-15H2,1-2H3,(H2,22,23,24)
InChIKeyIBANPIJKZDTEOF-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.11
Rot. Bonds6

About 1-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine

1-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine (PubChem CID 111837467) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine
PubChem CID111837467
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name1-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine
SMILESC/N=C(\NCCOc1ccc(C)cc1)NCC1CCOc2ccccc21
InChIInChI=1S/C21H27N3O2/c1-16-7-9-18(10-8-16)25-14-12-23-21(22-2)24-15-17-11-13-26-20-6-4-3-5-19(17)20/h3-10,17H,11-15H2,1-2H3,(H2,22,23,24)
InChIKeyIBANPIJKZDTEOF-UHFFFAOYSA-N
XLogP3.11
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-ylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472093
1-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111547360
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methylguanidine;hydroiodide
CID 111837416
1-[(2-chlorophenyl)methyl]-3-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methylguanidine
CID 111835461
N-(3,4-dihydro-2H-chromen-4-ylmethyl)-4-methylbenzamide
CID 110709241
2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(2-phenoxyethyl)guanidine
CID 111620524
1-[(3-chlorophenyl)methyl]-3-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methylguanidine;hydroiodide
CID 111835514
1-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111839182
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111277557
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111906986
N-[2-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]ethyl]benzamide
CID 111276599
N-(3,4-dihydro-2H-chromen-4-ylmethyl)acetamide
CID 110709223

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine (CID 111837467) is 1-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine is C/N=C(\NCCOc1ccc(C)cc1)NCC1CCOc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine?
The InChIKey is IBANPIJKZDTEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-16-7-9-18(10-8-16)25-14-12-23-21(22-2)24-15-17-11-13-26-20-6-4-3-5-19(17)20/h3-10,17H,11-15H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine?
1-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine has a molecular weight of 353.47 g/mol, XLogP of 3.11, 6 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-ylmethyl)-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine is sourced from PubChem (CID 111837467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).