1-tert-butyl-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine

C17H29N3O2 — CID 110964785

IUPAC1-tert-butyl-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine
SMILESCCN/C(=N\CC(O)COCc1ccccc1)NC(C)(C)C
InChIInChI=1S/C17H29N3O2/c1-5-18-16(20-17(2,3)4)19-11-15(21)13-22-12-14-9-7-6-8-10-14/h6-10,15,21H,5,11-13H2,1-4H3,(H2,18,19,20)
InChIKeyXKZGBJQTNMWXIW-UHFFFAOYSA-N
MW307.44 g/mol
LogP1.92
Rot. Bonds7

About 1-tert-butyl-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine

1-tert-butyl-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine (PubChem CID 110964785) has the molecular formula C17H29N3O2 and a molecular weight of 307.44 g/mol. Its IUPAC name is 1-tert-butyl-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine.

Molecular Properties

Compound Name1-tert-butyl-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine
PubChem CID110964785
Molecular FormulaC17H29N3O2
Molecular Weight307.44 g/mol
Exact Mass307.23
IUPAC Name1-tert-butyl-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine
SMILESCCN/C(=N\CC(O)COCc1ccccc1)NC(C)(C)C
InChIInChI=1S/C17H29N3O2/c1-5-18-16(20-17(2,3)4)19-11-15(21)13-22-12-14-9-7-6-8-10-14/h6-10,15,21H,5,11-13H2,1-4H3,(H2,18,19,20)
InChIKeyXKZGBJQTNMWXIW-UHFFFAOYSA-N
XLogP1.92
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 51.92
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-butyl-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine
CID 111151842
1-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111000790
1-(3-butoxypropyl)-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine
CID 111238693
1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine
CID 111378187
1-tert-butyl-3-ethyl-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 110964508
1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine;hydroiodide
CID 111378186
1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine;hydroiodide
CID 111382468
1-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-3-(1-propylpiperidin-4-yl)guanidine
CID 111017379
1-tert-butyl-3-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 110964634
1-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111529682
N-ethyl-N'-(2-hydroxy-3-phenylmethoxypropyl)-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 111263115
1-tert-butyl-2-[[4-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 110964528

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine?
The IUPAC name of 1-tert-butyl-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine (CID 110964785) is 1-tert-butyl-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine.
What is the SMILES notation for 1-tert-butyl-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine?
The canonical SMILES for 1-tert-butyl-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine is CCN/C(=N\CC(O)COCc1ccccc1)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine?
The InChIKey is XKZGBJQTNMWXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2/c1-5-18-16(20-17(2,3)4)19-11-15(21)13-22-12-14-9-7-6-8-10-14/h6-10,15,21H,5,11-13H2,1-4H3,(H2,18,19,20).
What are the key properties of 1-tert-butyl-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine?
1-tert-butyl-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine has a molecular weight of 307.44 g/mol, XLogP of 1.92, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine is sourced from PubChem (CID 110964785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).