1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine

C19H38N4O — CID 111716040

IUPAC1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine
SMILESCCN/C(=N\CC(CC)(CC)CCO)NCC1CCN(C2CC2)C1
InChIInChI=1S/C19H38N4O/c1-4-19(5-2,10-12-24)15-22-18(20-6-3)21-13-16-9-11-23(14-16)17-7-8-17/h16-17,24H,4-15H2,1-3H3,(H2,20,21,22)
InChIKeyYRSPICRYIHJYEX-UHFFFAOYSA-N
MW338.54 g/mol
LogP2.21
Rot. Bonds10

About 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine

1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine (PubChem CID 111716040) has the molecular formula C19H38N4O and a molecular weight of 338.54 g/mol. Its IUPAC name is 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine.

Molecular Properties

Compound Name1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine
PubChem CID111716040
Molecular FormulaC19H38N4O
Molecular Weight338.54 g/mol
Exact Mass338.30
IUPAC Name1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine
SMILESCCN/C(=N\CC(CC)(CC)CCO)NCC1CCN(C2CC2)C1
InChIInChI=1S/C19H38N4O/c1-4-19(5-2,10-12-24)15-22-18(20-6-3)21-13-16-9-11-23(14-16)17-7-8-17/h16-17,24H,4-15H2,1-3H3,(H2,20,21,22)
InChIKeyYRSPICRYIHJYEX-UHFFFAOYSA-N
XLogP2.21
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.54
LogP ≤ 52.21
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-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine
CID 111320328
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111320327
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine
CID 111654016
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111716225
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine
CID 111243885
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-[2-(4-methylphenyl)propyl]guanidine
CID 111621772
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111716463
2-[(4-chlorophenyl)methyl]-1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111131773
1-cyclopentyl-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine
CID 111789769
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109411046
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine;hydroiodide
CID 111716763
2-amino-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylbutanamide
CID 79797487

Frequently Asked Questions

What is the IUPAC name of 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine?
The IUPAC name of 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine (CID 111716040) is 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine.
What is the SMILES notation for 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine?
The canonical SMILES for 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine is CCN/C(=N\CC(CC)(CC)CCO)NCC1CCN(C2CC2)C1.
What is the InChIKey of 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine?
The InChIKey is YRSPICRYIHJYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N4O/c1-4-19(5-2,10-12-24)15-22-18(20-6-3)21-13-16-9-11-23(14-16)17-7-8-17/h16-17,24H,4-15H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine?
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine has a molecular weight of 338.54 g/mol, XLogP of 2.21, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine is sourced from PubChem (CID 111716040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).