3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-(2-morpholin-4-ylpropyl)guanidine

C18H29FN4O — CID 111286179

IUPAC3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-(2-morpholin-4-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)N1CCOCC1)N(C)Cc1cccc(F)c1
InChIInChI=1S/C18H29FN4O/c1-4-20-18(21-13-15(2)23-8-10-24-11-9-23)22(3)14-16-6-5-7-17(19)12-16/h5-7,12,15H,4,8-11,13-14H2,1-3H3,(H,20,21)
InChIKeyZZRRWRAUBJTXQZ-UHFFFAOYSA-N
MW336.45 g/mol
LogP1.94
Rot. Bonds6

About 3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-(2-morpholin-4-ylpropyl)guanidine

3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-(2-morpholin-4-ylpropyl)guanidine (PubChem CID 111286179) has the molecular formula C18H29FN4O and a molecular weight of 336.45 g/mol. Its IUPAC name is 3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-(2-morpholin-4-ylpropyl)guanidine.

Molecular Properties

Compound Name3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-(2-morpholin-4-ylpropyl)guanidine
PubChem CID111286179
Molecular FormulaC18H29FN4O
Molecular Weight336.45 g/mol
Exact Mass336.23
IUPAC Name3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-(2-morpholin-4-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)N1CCOCC1)N(C)Cc1cccc(F)c1
InChIInChI=1S/C18H29FN4O/c1-4-20-18(21-13-15(2)23-8-10-24-11-9-23)22(3)14-16-6-5-7-17(19)12-16/h5-7,12,15H,4,8-11,13-14H2,1-3H3,(H,20,21)
InChIKeyZZRRWRAUBJTXQZ-UHFFFAOYSA-N
XLogP1.94
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.45
LogP ≤ 51.94
H-Bond Donors ≤ 51
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

3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111285018
1-[(4-bromophenyl)methyl]-3-ethyl-1-methyl-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111293294
3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111286076
1-[(3-chlorophenyl)methyl]-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-1-methylguanidine
CID 111305303
3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-[(3-fluorophenyl)methyl]-1-methylguanidine;hydroiodide
CID 111286130
3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-1-[(4-fluorophenyl)methyl]-1-methylguanidine;hydroiodide
CID 111306749
3-ethyl-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111298857
3-ethyl-1-methyl-2-(2-morpholin-4-ylpropyl)-1-(2-phenoxyethyl)guanidine
CID 111274215
N,N-diethyl-2-[[N-ethyl-N'-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]carbamimidoyl]-methylamino]acetamide
CID 111009549
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111286219
1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111502894
3-ethyl-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383594

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-(2-morpholin-4-ylpropyl)guanidine?
The IUPAC name of 3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-(2-morpholin-4-ylpropyl)guanidine (CID 111286179) is 3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-(2-morpholin-4-ylpropyl)guanidine.
What is the SMILES notation for 3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-(2-morpholin-4-ylpropyl)guanidine?
The canonical SMILES for 3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-(2-morpholin-4-ylpropyl)guanidine is CCN/C(=N\CC(C)N1CCOCC1)N(C)Cc1cccc(F)c1.
What is the InChIKey of 3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-(2-morpholin-4-ylpropyl)guanidine?
The InChIKey is ZZRRWRAUBJTXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN4O/c1-4-20-18(21-13-15(2)23-8-10-24-11-9-23)22(3)14-16-6-5-7-17(19)12-16/h5-7,12,15H,4,8-11,13-14H2,1-3H3,(H,20,21).
What are the key properties of 3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-(2-morpholin-4-ylpropyl)guanidine?
3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-(2-morpholin-4-ylpropyl)guanidine has a molecular weight of 336.45 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-(2-morpholin-4-ylpropyl)guanidine is sourced from PubChem (CID 111286179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).