1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine

C20H32FN3O — CID 109478017

IUPAC1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C)c(F)c1)NCC1(CCO)CCCCC1
InChIInChI=1S/C20H32FN3O/c1-3-22-19(23-14-17-8-7-16(2)18(21)13-17)24-15-20(11-12-25)9-5-4-6-10-20/h7-8,13,25H,3-6,9-12,14-15H2,1-2H3,(H2,22,23,24)
InChIKeyBSWKDZDQDDZECD-UHFFFAOYSA-N
MW349.49 g/mol
LogP3.52
Rot. Bonds7

About 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine

1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine (PubChem CID 109478017) has the molecular formula C20H32FN3O and a molecular weight of 349.49 g/mol. Its IUPAC name is 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
PubChem CID109478017
Molecular FormulaC20H32FN3O
Molecular Weight349.49 g/mol
Exact Mass349.25
IUPAC Name1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C)c(F)c1)NCC1(CCO)CCCCC1
InChIInChI=1S/C20H32FN3O/c1-3-22-19(23-14-17-8-7-16(2)18(21)13-17)24-15-20(11-12-25)9-5-4-6-10-20/h7-8,13,25H,3-6,9-12,14-15H2,1-2H3,(H2,22,23,24)
InChIKeyBSWKDZDQDDZECD-UHFFFAOYSA-N
XLogP3.52
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.49
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 109477657
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111997976
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 109477183
2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109477416
2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 109477457
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111690057
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109476525
3-[[[ethylamino-[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 109477719
1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 109477806
1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 109477510
2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 109478154
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 109477295

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine?
The IUPAC name of 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine (CID 109478017) is 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine is CCN/C(=N\Cc1ccc(C)c(F)c1)NCC1(CCO)CCCCC1.
What is the InChIKey of 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine?
The InChIKey is BSWKDZDQDDZECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32FN3O/c1-3-22-19(23-14-17-8-7-16(2)18(21)13-17)24-15-20(11-12-25)9-5-4-6-10-20/h7-8,13,25H,3-6,9-12,14-15H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine?
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine has a molecular weight of 349.49 g/mol, XLogP of 3.52, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine is sourced from PubChem (CID 109478017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).