1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine

C23H34N6O2 — CID 111655470

IUPAC1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C(=O)N2CCCCC2)cc1)NCC(C)(O)c1cnn(C)c1
InChIInChI=1S/C23H34N6O2/c1-4-24-22(26-17-23(2,31)20-15-27-28(3)16-20)25-14-18-8-10-19(11-9-18)21(30)29-12-6-5-7-13-29/h8-11,15-16,31H,4-7,12-14,17H2,1-3H3,(H2,24,25,26)
InChIKeyHVJJLVPGVHXXGH-UHFFFAOYSA-N
MW426.57 g/mol
LogP2.01
Rot. Bonds7

About 1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine

1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine (PubChem CID 111655470) has the molecular formula C23H34N6O2 and a molecular weight of 426.57 g/mol. Its IUPAC name is 1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
PubChem CID111655470
Molecular FormulaC23H34N6O2
Molecular Weight426.57 g/mol
Exact Mass426.27
IUPAC Name1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C(=O)N2CCCCC2)cc1)NCC(C)(O)c1cnn(C)c1
InChIInChI=1S/C23H34N6O2/c1-4-24-22(26-17-23(2,31)20-15-27-28(3)16-20)25-14-18-8-10-19(11-9-18)21(30)29-12-6-5-7-13-29/h8-11,15-16,31H,4-7,12-14,17H2,1-3H3,(H2,24,25,26)
InChIKeyHVJJLVPGVHXXGH-UHFFFAOYSA-N
XLogP2.01
TPSA94.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.57
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111655710
methyl 4-[[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]methyl]benzoate;hydroiodide
CID 111655549
1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111656032
1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111656031
1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111656091
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111656374
1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111655485
1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111656379
1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 111928621
1-ethyl-2-[[4-(4-fluorophenoxy)phenyl]methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111657078
3-[[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111655511
1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(4-phenylmethoxyphenyl)methyl]guanidine
CID 111657018

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine (CID 111655470) is 1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(C(=O)N2CCCCC2)cc1)NCC(C)(O)c1cnn(C)c1.
What is the InChIKey of 1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine?
The InChIKey is HVJJLVPGVHXXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6O2/c1-4-24-22(26-17-23(2,31)20-15-27-28(3)16-20)25-14-18-8-10-19(11-9-18)21(30)29-12-6-5-7-13-29/h8-11,15-16,31H,4-7,12-14,17H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine?
1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine has a molecular weight of 426.57 g/mol, XLogP of 2.01, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111655470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).