1-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-3-(1-propylpiperidin-4-yl)guanidine

C21H36N4O2 — CID 111017379

IUPAC1-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-3-(1-propylpiperidin-4-yl)guanidine
SMILESCCCN1CCC(N/C(=N/CC(O)COCc2ccccc2)NCC)CC1
InChIInChI=1S/C21H36N4O2/c1-3-12-25-13-10-19(11-14-25)24-21(22-4-2)23-15-20(26)17-27-16-18-8-6-5-7-9-18/h5-9,19-20,26H,3-4,10-17H2,1-2H3,(H2,22,23,24)
InChIKeyYIIHLICDUZHGKZ-UHFFFAOYSA-N
MW376.55 g/mol
LogP1.99
Rot. Bonds10

About 1-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-3-(1-propylpiperidin-4-yl)guanidine

1-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-3-(1-propylpiperidin-4-yl)guanidine (PubChem CID 111017379) has the molecular formula C21H36N4O2 and a molecular weight of 376.55 g/mol. Its IUPAC name is 1-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-3-(1-propylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-3-(1-propylpiperidin-4-yl)guanidine
PubChem CID111017379
Molecular FormulaC21H36N4O2
Molecular Weight376.55 g/mol
Exact Mass376.28
IUPAC Name1-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-3-(1-propylpiperidin-4-yl)guanidine
SMILESCCCN1CCC(N/C(=N/CC(O)COCc2ccccc2)NCC)CC1
InChIInChI=1S/C21H36N4O2/c1-3-12-25-13-10-19(11-14-25)24-21(22-4-2)23-15-20(26)17-27-16-18-8-6-5-7-9-18/h5-9,19-20,26H,3-4,10-17H2,1-2H3,(H2,22,23,24)
InChIKeyYIIHLICDUZHGKZ-UHFFFAOYSA-N
XLogP1.99
TPSA69.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.55
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111017961
1-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017960
1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[1-(2-methoxyethyl)piperidin-4-yl]guanidine
CID 111993761
1-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111529682
2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018500
1-ethyl-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017226
1-butyl-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine
CID 111151842
1-ethyl-3-(4-hydroxycyclohexyl)-2-(2-methyl-3-phenylmethoxypropyl)guanidine
CID 111189172
1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide
CID 111994414
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111017119
2-[4-(4-benzylpiperazin-1-yl)butyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111019001
1-tert-butyl-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine
CID 110964785

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-3-(1-propylpiperidin-4-yl)guanidine?
The IUPAC name of 1-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-3-(1-propylpiperidin-4-yl)guanidine (CID 111017379) is 1-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-3-(1-propylpiperidin-4-yl)guanidine.
What is the SMILES notation for 1-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-3-(1-propylpiperidin-4-yl)guanidine?
The canonical SMILES for 1-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-3-(1-propylpiperidin-4-yl)guanidine is CCCN1CCC(N/C(=N/CC(O)COCc2ccccc2)NCC)CC1.
What is the InChIKey of 1-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-3-(1-propylpiperidin-4-yl)guanidine?
The InChIKey is YIIHLICDUZHGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2/c1-3-12-25-13-10-19(11-14-25)24-21(22-4-2)23-15-20(26)17-27-16-18-8-6-5-7-9-18/h5-9,19-20,26H,3-4,10-17H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-3-(1-propylpiperidin-4-yl)guanidine?
1-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-3-(1-propylpiperidin-4-yl)guanidine has a molecular weight of 376.55 g/mol, XLogP of 1.99, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-3-(1-propylpiperidin-4-yl)guanidine is sourced from PubChem (CID 111017379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).