1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine

C18H38N4O — CID 111712478

IUPAC1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
SMILESCCCC(CCO)C/N=C(\NCC)NCC1CCN(CCC)C1
InChIInChI=1S/C18H38N4O/c1-4-7-16(9-12-23)13-20-18(19-6-3)21-14-17-8-11-22(15-17)10-5-2/h16-17,23H,4-15H2,1-3H3,(H2,19,20,21)
InChIKeyOVTVRILXRCLONV-UHFFFAOYSA-N
MW326.53 g/mol
LogP2.07
Rot. Bonds11

About 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine

1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine (PubChem CID 111712478) has the molecular formula C18H38N4O and a molecular weight of 326.53 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
PubChem CID111712478
Molecular FormulaC18H38N4O
Molecular Weight326.53 g/mol
Exact Mass326.30
IUPAC Name1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
SMILESCCCC(CCO)C/N=C(\NCC)NCC1CCN(CCC)C1
InChIInChI=1S/C18H38N4O/c1-4-7-16(9-12-23)13-20-18(19-6-3)21-14-17-8-11-22(15-17)10-5-2/h16-17,23H,4-15H2,1-3H3,(H2,19,20,21)
InChIKeyOVTVRILXRCLONV-UHFFFAOYSA-N
XLogP2.07
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.53
LogP ≤ 52.07
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-2-[2-(2-hydroxyethyl)pentyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111713157
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 111714646
tert-butyl 4-[[[N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111712831
1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111020888
1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111935385
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111701927
2-[[ethylamino-[(1-propylpyrrolidin-3-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364334
2-benzyl-1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 110952451
1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111313642
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111131813
1-ethyl-2-(2-ethylbutyl)-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111891554
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111712674

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine (CID 111712478) is 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine is CCCC(CCO)C/N=C(\NCC)NCC1CCN(CCC)C1.
What is the InChIKey of 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine?
The InChIKey is OVTVRILXRCLONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38N4O/c1-4-7-16(9-12-23)13-20-18(19-6-3)21-14-17-8-11-22(15-17)10-5-2/h16-17,23H,4-15H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine?
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine has a molecular weight of 326.53 g/mol, XLogP of 2.07, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine is sourced from PubChem (CID 111712478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).