1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine

C20H34N4O — CID 109409941

IUPAC1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
SMILESCCN/C(=N\CC(CO)c1ccccc1)NCCCCN1CCCC1
InChIInChI=1S/C20H34N4O/c1-2-21-20(22-12-6-7-13-24-14-8-9-15-24)23-16-19(17-25)18-10-4-3-5-11-18/h3-5,10-11,19,25H,2,6-9,12-17H2,1H3,(H2,21,22,23)
InChIKeyAGHFCBGUGAZQBN-UHFFFAOYSA-N
MW346.52 g/mol
LogP2.19
Rot. Bonds10

About 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine

1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine (PubChem CID 109409941) has the molecular formula C20H34N4O and a molecular weight of 346.52 g/mol. Its IUPAC name is 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
PubChem CID109409941
Molecular FormulaC20H34N4O
Molecular Weight346.52 g/mol
Exact Mass346.27
IUPAC Name1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
SMILESCCN/C(=N\CC(CO)c1ccccc1)NCCCCN1CCCC1
InChIInChI=1S/C20H34N4O/c1-2-21-20(22-12-6-7-13-24-14-8-9-15-24)23-16-19(17-25)18-10-4-3-5-11-18/h3-5,10-11,19,25H,2,6-9,12-17H2,1H3,(H2,21,22,23)
InChIKeyAGHFCBGUGAZQBN-UHFFFAOYSA-N
XLogP2.19
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 109411090
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 109410736
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 109408035
2-(2,3-diphenylpropyl)-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 109389440
1-[4-(diethylamino)butyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine
CID 109410739
1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111326074
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109410294
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(3-phenylpropyl)guanidine
CID 109410705
2-(2,2-diphenylethyl)-1-ethyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 111357126
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(3-methoxypropyl)guanidine
CID 109410343
1-[3-(dimethylamino)propyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine
CID 109410711
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[4-(2-methoxyethoxy)butyl]guanidine
CID 109411057

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine?
The IUPAC name of 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine (CID 109409941) is 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine.
What is the SMILES notation for 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine?
The canonical SMILES for 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine is CCN/C(=N\CC(CO)c1ccccc1)NCCCCN1CCCC1.
What is the InChIKey of 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine?
The InChIKey is AGHFCBGUGAZQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O/c1-2-21-20(22-12-6-7-13-24-14-8-9-15-24)23-16-19(17-25)18-10-4-3-5-11-18/h3-5,10-11,19,25H,2,6-9,12-17H2,1H3,(H2,21,22,23).
What are the key properties of 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine?
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine has a molecular weight of 346.52 g/mol, XLogP of 2.19, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine is sourced from PubChem (CID 109409941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).