1-ethyl-3-hexyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine

C21H36N4O — CID 111161915

IUPAC1-ethyl-3-hexyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
SMILESCCCCCCN/C(=N/Cc1ccc(CN2CCOCC2)cc1)NCC
InChIInChI=1S/C21H36N4O/c1-3-5-6-7-12-23-21(22-4-2)24-17-19-8-10-20(11-9-19)18-25-13-15-26-16-14-25/h8-11H,3-7,12-18H2,1-2H3,(H2,22,23,24)
InChIKeyRRTJKWAKHXTKJB-UHFFFAOYSA-N
MW360.55 g/mol
LogP3.15
Rot. Bonds10

About 1-ethyl-3-hexyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine

1-ethyl-3-hexyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111161915) has the molecular formula C21H36N4O and a molecular weight of 360.55 g/mol. Its IUPAC name is 1-ethyl-3-hexyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-hexyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
PubChem CID111161915
Molecular FormulaC21H36N4O
Molecular Weight360.55 g/mol
Exact Mass360.29
IUPAC Name1-ethyl-3-hexyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
SMILESCCCCCCN/C(=N/Cc1ccc(CN2CCOCC2)cc1)NCC
InChIInChI=1S/C21H36N4O/c1-3-5-6-7-12-23-21(22-4-2)24-17-19-8-10-20(11-9-19)18-25-13-15-26-16-14-25/h8-11H,3-7,12-18H2,1-2H3,(H2,22,23,24)
InChIKeyRRTJKWAKHXTKJB-UHFFFAOYSA-N
XLogP3.15
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.55
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-pentylguanidine;hydroiodide
CID 111130155
1-ethyl-3-hexyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111160860
1-ethyl-3-(3-methoxypropyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 110975953
1-ethyl-3-(4-methylpentyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111943045
1-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]-3-pentylguanidine
CID 111128383
1-ethyl-3-(2-methylsulfanylethyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111344421
1-ethyl-3-(3-methylbutan-2-yl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111002315
tert-butyl N-[3-[[N-ethyl-N'-[[4-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate
CID 111886915
1-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-pentylguanidine
CID 111130008
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111247029
2-[(4-chlorophenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972244
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine
CID 111232483

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-hexyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-hexyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine (CID 111161915) is 1-ethyl-3-hexyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-hexyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-hexyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine is CCCCCCN/C(=N/Cc1ccc(CN2CCOCC2)cc1)NCC.
What is the InChIKey of 1-ethyl-3-hexyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is RRTJKWAKHXTKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O/c1-3-5-6-7-12-23-21(22-4-2)24-17-19-8-10-20(11-9-19)18-25-13-15-26-16-14-25/h8-11H,3-7,12-18H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-ethyl-3-hexyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
1-ethyl-3-hexyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 360.55 g/mol, XLogP of 3.15, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-hexyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111161915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).