1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-(isoquinolin-1-ylmethyl)guanidine

C22H32N4O — CID 109476770

IUPAC1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-(isoquinolin-1-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1nccc2ccccc12)NCC1(CCO)CCCCC1
InChIInChI=1S/C22H32N4O/c1-2-23-21(26-17-22(13-15-27)11-6-3-7-12-22)25-16-20-19-9-5-4-8-18(19)10-14-24-20/h4-5,8-10,14,27H,2-3,6-7,11-13,15-17H2,1H3,(H2,23,25,26)
InChIKeyJZTIOVNAMBPPEO-UHFFFAOYSA-N
MW368.52 g/mol
LogP3.62
Rot. Bonds7

About 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-(isoquinolin-1-ylmethyl)guanidine

1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-(isoquinolin-1-ylmethyl)guanidine (PubChem CID 109476770) has the molecular formula C22H32N4O and a molecular weight of 368.52 g/mol. Its IUPAC name is 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-(isoquinolin-1-ylmethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-(isoquinolin-1-ylmethyl)guanidine
PubChem CID109476770
Molecular FormulaC22H32N4O
Molecular Weight368.52 g/mol
Exact Mass368.26
IUPAC Name1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-(isoquinolin-1-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1nccc2ccccc12)NCC1(CCO)CCCCC1
InChIInChI=1S/C22H32N4O/c1-2-23-21(26-17-22(13-15-27)11-6-3-7-12-22)25-16-20-19-9-5-4-8-18(19)10-14-24-20/h4-5,8-10,14,27H,2-3,6-7,11-13,15-17H2,1H3,(H2,23,25,26)
InChIKeyJZTIOVNAMBPPEO-UHFFFAOYSA-N
XLogP3.62
TPSA69.54 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 53.62
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

2-[[2-(dimethylamino)quinolin-4-yl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109478236
1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 109477555
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109476525
2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109477915
1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 109477370
1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(1-phenylpyrazol-3-yl)methyl]guanidine
CID 109477398
1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(2-nitrophenyl)methyl]guanidine
CID 109476896
1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 109477212
2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 109477457
1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 109477041
1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 109478230
2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 109477511

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-(isoquinolin-1-ylmethyl)guanidine?
The IUPAC name of 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-(isoquinolin-1-ylmethyl)guanidine (CID 109476770) is 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-(isoquinolin-1-ylmethyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-(isoquinolin-1-ylmethyl)guanidine?
The canonical SMILES for 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-(isoquinolin-1-ylmethyl)guanidine is CCN/C(=N\Cc1nccc2ccccc12)NCC1(CCO)CCCCC1.
What is the InChIKey of 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-(isoquinolin-1-ylmethyl)guanidine?
The InChIKey is JZTIOVNAMBPPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O/c1-2-23-21(26-17-22(13-15-27)11-6-3-7-12-22)25-16-20-19-9-5-4-8-18(19)10-14-24-20/h4-5,8-10,14,27H,2-3,6-7,11-13,15-17H2,1H3,(H2,23,25,26).
What are the key properties of 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-(isoquinolin-1-ylmethyl)guanidine?
1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-(isoquinolin-1-ylmethyl)guanidine has a molecular weight of 368.52 g/mol, XLogP of 3.62, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-(isoquinolin-1-ylmethyl)guanidine is sourced from PubChem (CID 109476770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).