2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine

C17H27N3O2 — CID 111836729

IUPAC2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
SMILESCCN/C(=N\CC1CCOc2ccccc21)NC(C)COC
InChIInChI=1S/C17H27N3O2/c1-4-18-17(20-13(2)12-21-3)19-11-14-9-10-22-16-8-6-5-7-15(14)16/h5-8,13-14H,4,9-12H2,1-3H3,(H2,18,19,20)
InChIKeyOJTTVVMLXAPZAB-UHFFFAOYSA-N
MW305.42 g/mol
LogP2.14
Rot. Bonds6

About 2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine

2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine (PubChem CID 111836729) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
PubChem CID111836729
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
SMILESCCN/C(=N\CC1CCOc2ccccc21)NC(C)COC
InChIInChI=1S/C17H27N3O2/c1-4-18-17(20-13(2)12-21-3)19-11-14-9-10-22-16-8-6-5-7-15(14)16/h5-8,13-14H,4,9-12H2,1-3H3,(H2,18,19,20)
InChIKeyOJTTVVMLXAPZAB-UHFFFAOYSA-N
XLogP2.14
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.14
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

2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111840180
1-(1-cyclopropylpiperidin-4-yl)-2-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-ethylguanidine;hydroiodide
CID 119155996
1-ethyl-3-(1-methoxypropan-2-yl)-2-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111829214
1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-ethylguanidine
CID 119156015
2-benzyl-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111236133
1-ethyl-3-(1-methoxypropan-2-yl)-2-(3-phenylpropyl)guanidine
CID 111237435
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111235808
1-ethyl-3-(1-methoxypropan-2-yl)-2-(2-phenylpropyl)guanidine
CID 111236665
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-butan-2-yl-3-ethylguanidine;hydroiodide
CID 110945991
2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111236169
1-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine
CID 109418056
N-butan-2-yl-2-(3,4-dihydro-2H-chromen-4-yl)acetamide
CID 110680418

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine?
The IUPAC name of 2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine (CID 111836729) is 2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine.
What is the SMILES notation for 2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine?
The canonical SMILES for 2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine is CCN/C(=N\CC1CCOc2ccccc21)NC(C)COC.
What is the InChIKey of 2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine?
The InChIKey is OJTTVVMLXAPZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-4-18-17(20-13(2)12-21-3)19-11-14-9-10-22-16-8-6-5-7-15(14)16/h5-8,13-14H,4,9-12H2,1-3H3,(H2,18,19,20).
What are the key properties of 2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine?
2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine has a molecular weight of 305.42 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine is sourced from PubChem (CID 111836729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).