1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(1-methylpyrrol-3-yl)methyl]guanidine

C18H26N4O — CID 109410965

IUPAC1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(1-methylpyrrol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccn(C)c1)NCC(CO)c1ccccc1
InChIInChI=1S/C18H26N4O/c1-3-19-18(20-11-15-9-10-22(2)13-15)21-12-17(14-23)16-7-5-4-6-8-16/h4-10,13,17,23H,3,11-12,14H2,1-2H3,(H2,19,20,21)
InChIKeyJVZXBDZGKHXIHJ-UHFFFAOYSA-N
MW314.43 g/mol
LogP1.86
Rot. Bonds7

About 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(1-methylpyrrol-3-yl)methyl]guanidine

1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(1-methylpyrrol-3-yl)methyl]guanidine (PubChem CID 109410965) has the molecular formula C18H26N4O and a molecular weight of 314.43 g/mol. Its IUPAC name is 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(1-methylpyrrol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(1-methylpyrrol-3-yl)methyl]guanidine
PubChem CID109410965
Molecular FormulaC18H26N4O
Molecular Weight314.43 g/mol
Exact Mass314.21
IUPAC Name1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(1-methylpyrrol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccn(C)c1)NCC(CO)c1ccccc1
InChIInChI=1S/C18H26N4O/c1-3-19-18(20-11-15-9-10-22(2)13-15)21-12-17(14-23)16-7-5-4-6-8-16/h4-10,13,17,23H,3,11-12,14H2,1-2H3,(H2,19,20,21)
InChIKeyJVZXBDZGKHXIHJ-UHFFFAOYSA-N
XLogP1.86
TPSA61.58 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 51.86
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-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide
CID 109410964
1-ethyl-3-(2-methylpropyl)-2-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide
CID 111966998
1-ethyl-2-[(1-methylpyrrol-3-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111990536
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109410338
2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine
CID 109408000
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine
CID 109408044
1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(2-methoxyphenyl)methyl]guanidine
CID 109409917
1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 109408582
1-butyl-3-ethyl-2-[(1-methylpyrrol-3-yl)methyl]guanidine
CID 111966941
1-(2,3-diphenylpropyl)-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 109389720
1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(3-methyl-2-pyridinyl)methyl]guanidine
CID 109410599
1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 109409926

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(1-methylpyrrol-3-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(1-methylpyrrol-3-yl)methyl]guanidine (CID 109410965) is 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(1-methylpyrrol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(1-methylpyrrol-3-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(1-methylpyrrol-3-yl)methyl]guanidine is CCN/C(=N\Cc1ccn(C)c1)NCC(CO)c1ccccc1.
What is the InChIKey of 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(1-methylpyrrol-3-yl)methyl]guanidine?
The InChIKey is JVZXBDZGKHXIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O/c1-3-19-18(20-11-15-9-10-22(2)13-15)21-12-17(14-23)16-7-5-4-6-8-16/h4-10,13,17,23H,3,11-12,14H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(1-methylpyrrol-3-yl)methyl]guanidine?
1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(1-methylpyrrol-3-yl)methyl]guanidine has a molecular weight of 314.43 g/mol, XLogP of 1.86, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(1-methylpyrrol-3-yl)methyl]guanidine is sourced from PubChem (CID 109410965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).