1-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine

C22H29N3O2 — CID 109418056

IUPAC1-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(O)c1ccccc1)NCC1CCOc2ccccc21
InChIInChI=1S/C22H29N3O2/c1-3-23-21(25-16-22(2,26)18-9-5-4-6-10-18)24-15-17-13-14-27-20-12-8-7-11-19(17)20/h4-12,17,26H,3,13-16H2,1-2H3,(H2,23,24,25)
InChIKeyXOTPDVJQTKEJEB-UHFFFAOYSA-N
MW367.49 g/mol
LogP3.02
Rot. Bonds6

About 1-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine

1-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine (PubChem CID 109418056) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine
PubChem CID109418056
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name1-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(O)c1ccccc1)NCC1CCOc2ccccc21
InChIInChI=1S/C22H29N3O2/c1-3-23-21(25-16-22(2,26)18-9-5-4-6-10-18)24-15-17-13-14-27-20-12-8-7-11-19(17)20/h4-12,17,26H,3,13-16H2,1-2H3,(H2,23,24,25)
InChIKeyXOTPDVJQTKEJEB-UHFFFAOYSA-N
XLogP3.02
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.02
H-Bond Donors ≤ 53
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-ylmethyl)-3-ethyl-2-(furan-2-ylmethyl)guanidine
CID 111544367
1,3-diethyl-2-(2-hydroxy-2-phenylpropyl)guanidine
CID 111335969
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109418203
N-(3,4-dihydro-2H-chromen-4-ylmethyl)acetamide
CID 110709223
1-(3,4-dihydro-2H-chromen-4-yl)-3-(ethylamino)-2-methylpropan-2-ol
CID 113451561
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 109418514
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 109418513
1-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472093
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 109417736
1-[(1-cyclopropylcyclobutyl)methyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine
CID 109418258
1-(cyclopropylmethyl)-3-ethyl-2-(2-methyl-2-phenylpropyl)guanidine
CID 111868436
1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine
CID 109418138

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine (CID 109418056) is 1-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine is CCN/C(=N\CC(C)(O)c1ccccc1)NCC1CCOc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine?
The InChIKey is XOTPDVJQTKEJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-3-23-21(25-16-22(2,26)18-9-5-4-6-10-18)24-15-17-13-14-27-20-12-8-7-11-19(17)20/h4-12,17,26H,3,13-16H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine?
1-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine has a molecular weight of 367.49 g/mol, XLogP of 3.02, 6 rotatable bonds, 3 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)-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine is sourced from PubChem (CID 109418056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).