1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(1-phenylpyrazol-3-yl)methyl]guanidine

C22H33N5O — CID 109477398

IUPAC1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(1-phenylpyrazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccn(-c2ccccc2)n1)NCC1(CCO)CCCCC1
InChIInChI=1S/C22H33N5O/c1-2-23-21(25-18-22(14-16-28)12-7-4-8-13-22)24-17-19-11-15-27(26-19)20-9-5-3-6-10-20/h3,5-6,9-11,15,28H,2,4,7-8,12-14,16-18H2,1H3,(H2,23,24,25)
InChIKeyPYLGYWZEDWNSSF-UHFFFAOYSA-N
MW383.54 g/mol
LogP3.26
Rot. Bonds8

About 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(1-phenylpyrazol-3-yl)methyl]guanidine

1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(1-phenylpyrazol-3-yl)methyl]guanidine (PubChem CID 109477398) has the molecular formula C22H33N5O and a molecular weight of 383.54 g/mol. Its IUPAC name is 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(1-phenylpyrazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(1-phenylpyrazol-3-yl)methyl]guanidine
PubChem CID109477398
Molecular FormulaC22H33N5O
Molecular Weight383.54 g/mol
Exact Mass383.27
IUPAC Name1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(1-phenylpyrazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccn(-c2ccccc2)n1)NCC1(CCO)CCCCC1
InChIInChI=1S/C22H33N5O/c1-2-23-21(25-18-22(14-16-28)12-7-4-8-13-22)24-17-19-11-15-27(26-19)20-9-5-3-6-10-20/h3,5-6,9-11,15,28H,2,4,7-8,12-14,16-18H2,1H3,(H2,23,24,25)
InChIKeyPYLGYWZEDWNSSF-UHFFFAOYSA-N
XLogP3.26
TPSA74.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109477786
1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 109477555
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(1-phenylpyrazol-3-yl)methyl]guanidine
CID 109417694
2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 109477457
2-[[N-ethyl-N'-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111363931
1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide
CID 109478253
N-tert-butyl-2-[[N-ethyl-N'-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide
CID 111382855
1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-(isoquinolin-1-ylmethyl)guanidine
CID 109476770
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(1-phenylpyrazol-3-yl)methyl]guanidine
CID 109419620
N,N-diethyl-3-[[N-ethyl-N'-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111941590
2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 109477511
2-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109478031

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(1-phenylpyrazol-3-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(1-phenylpyrazol-3-yl)methyl]guanidine (CID 109477398) is 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(1-phenylpyrazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(1-phenylpyrazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(1-phenylpyrazol-3-yl)methyl]guanidine is CCN/C(=N\Cc1ccn(-c2ccccc2)n1)NCC1(CCO)CCCCC1.
What is the InChIKey of 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(1-phenylpyrazol-3-yl)methyl]guanidine?
The InChIKey is PYLGYWZEDWNSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O/c1-2-23-21(25-18-22(14-16-28)12-7-4-8-13-22)24-17-19-11-15-27(26-19)20-9-5-3-6-10-20/h3,5-6,9-11,15,28H,2,4,7-8,12-14,16-18H2,1H3,(H2,23,24,25).
What are the key properties of 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(1-phenylpyrazol-3-yl)methyl]guanidine?
1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(1-phenylpyrazol-3-yl)methyl]guanidine has a molecular weight of 383.54 g/mol, XLogP of 3.26, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(1-phenylpyrazol-3-yl)methyl]guanidine is sourced from PubChem (CID 109477398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).