1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine

C18H33N5O3 — CID 111655712

IUPAC1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
SMILESCCN/C(=N\CC(C)(O)c1cnn(C)c1)NCCCOCC1CCCO1
InChIInChI=1S/C18H33N5O3/c1-4-19-17(20-8-6-9-25-13-16-7-5-10-26-16)21-14-18(2,24)15-11-22-23(3)12-15/h11-12,16,24H,4-10,13-14H2,1-3H3,(H2,19,20,21)
InChIKeyQSAZQZYVJFDPPQ-UHFFFAOYSA-N
MW367.49 g/mol
LogP0.77
Rot. Bonds10

About 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine

1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine (PubChem CID 111655712) has the molecular formula C18H33N5O3 and a molecular weight of 367.49 g/mol. Its IUPAC name is 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
PubChem CID111655712
Molecular FormulaC18H33N5O3
Molecular Weight367.49 g/mol
Exact Mass367.26
IUPAC Name1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
SMILESCCN/C(=N\CC(C)(O)c1cnn(C)c1)NCCCOCC1CCCO1
InChIInChI=1S/C18H33N5O3/c1-4-19-17(20-8-6-9-25-13-16-7-5-10-26-16)21-14-18(2,24)15-11-22-23(3)12-15/h11-12,16,24H,4-10,13-14H2,1-3H3,(H2,19,20,21)
InChIKeyQSAZQZYVJFDPPQ-UHFFFAOYSA-N
XLogP0.77
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(3-butoxypropyl)-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111655787
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111408858
1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407390
1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide
CID 111655959
2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111408424
1-[3-(4-chloro-2-methylphenoxy)propyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111656998
1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 111656368
3-[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
CID 111407782
1-(3-anilinopropyl)-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111656950
1-ethyl-2-[(1-methylpyrrol-3-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111967938
1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 119161755
1-[2-[cyclohexyl(methyl)amino]ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111655615

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
The IUPAC name of 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine (CID 111655712) is 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
The canonical SMILES for 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine is CCN/C(=N\CC(C)(O)c1cnn(C)c1)NCCCOCC1CCCO1.
What is the InChIKey of 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
The InChIKey is QSAZQZYVJFDPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5O3/c1-4-19-17(20-8-6-9-25-13-16-7-5-10-26-16)21-14-18(2,24)15-11-22-23(3)12-15/h11-12,16,24H,4-10,13-14H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine has a molecular weight of 367.49 g/mol, XLogP of 0.77, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111655712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).