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

C24H31N5O2 — CID 111657018

IUPAC1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(4-phenylmethoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OCc2ccccc2)cc1)NCC(C)(O)c1cnn(C)c1
InChIInChI=1S/C24H31N5O2/c1-4-25-23(27-18-24(2,30)21-15-28-29(3)16-21)26-14-19-10-12-22(13-11-19)31-17-20-8-6-5-7-9-20/h5-13,15-16,30H,4,14,17-18H2,1-3H3,(H2,25,26,27)
InChIKeyVORYRXRLMQWUEV-UHFFFAOYSA-N
MW421.55 g/mol
LogP2.96
Rot. Bonds9

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

1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(4-phenylmethoxyphenyl)methyl]guanidine (PubChem CID 111657018) has the molecular formula C24H31N5O2 and a molecular weight of 421.55 g/mol. Its IUPAC name is 1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(4-phenylmethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(4-phenylmethoxyphenyl)methyl]guanidine
PubChem CID111657018
Molecular FormulaC24H31N5O2
Molecular Weight421.55 g/mol
Exact Mass421.25
IUPAC Name1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(4-phenylmethoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OCc2ccccc2)cc1)NCC(C)(O)c1cnn(C)c1
InChIInChI=1S/C24H31N5O2/c1-4-25-23(27-18-24(2,30)21-15-28-29(3)16-21)26-14-19-10-12-22(13-11-19)31-17-20-8-6-5-7-9-20/h5-13,15-16,30H,4,14,17-18H2,1-3H3,(H2,25,26,27)
InChIKeyVORYRXRLMQWUEV-UHFFFAOYSA-N
XLogP2.96
TPSA83.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 52.96
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-methylphenyl)methyl]guanidine
CID 111656032
1-ethyl-2-[[4-(4-fluorophenoxy)phenyl]methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111657078
1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111656031
2-[(3-butoxyphenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111656330
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-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111655887
methyl 4-[[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]methyl]benzoate;hydroiodide
CID 111655549
2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111657170
1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111655710
2-[(3-cyanophenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111656113
1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111656695

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(4-phenylmethoxyphenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(4-phenylmethoxyphenyl)methyl]guanidine (CID 111657018) is 1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(4-phenylmethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(4-phenylmethoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(4-phenylmethoxyphenyl)methyl]guanidine is CCN/C(=N\Cc1ccc(OCc2ccccc2)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-phenylmethoxyphenyl)methyl]guanidine?
The InChIKey is VORYRXRLMQWUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O2/c1-4-25-23(27-18-24(2,30)21-15-28-29(3)16-21)26-14-19-10-12-22(13-11-19)31-17-20-8-6-5-7-9-20/h5-13,15-16,30H,4,14,17-18H2,1-3H3,(H2,25,26,27).
What are the key properties of 1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(4-phenylmethoxyphenyl)methyl]guanidine?
1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(4-phenylmethoxyphenyl)methyl]guanidine has a molecular weight of 421.55 g/mol, XLogP of 2.96, 9 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-phenylmethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111657018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).