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

C18H29FN4O — CID 111232483

IUPAC1-ethyl-2-[(4-fluorophenyl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine
SMILESCCN/C(=N\Cc1ccc(F)cc1)NCCCCN1CCOCC1
InChIInChI=1S/C18H29FN4O/c1-2-20-18(22-15-16-5-7-17(19)8-6-16)21-9-3-4-10-23-11-13-24-14-12-23/h5-8H,2-4,9-15H2,1H3,(H2,20,21,22)
InChIKeyPPOQUWYLEXOOFU-UHFFFAOYSA-N
MW336.45 g/mol
LogP1.99
Rot. Bonds8

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

1-ethyl-2-[(4-fluorophenyl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine (PubChem CID 111232483) has the molecular formula C18H29FN4O and a molecular weight of 336.45 g/mol. Its IUPAC name is 1-ethyl-2-[(4-fluorophenyl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(4-fluorophenyl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine
PubChem CID111232483
Molecular FormulaC18H29FN4O
Molecular Weight336.45 g/mol
Exact Mass336.23
IUPAC Name1-ethyl-2-[(4-fluorophenyl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine
SMILESCCN/C(=N\Cc1ccc(F)cc1)NCCCCN1CCOCC1
InChIInChI=1S/C18H29FN4O/c1-2-20-18(22-15-16-5-7-17(19)8-6-16)21-9-3-4-10-23-11-13-24-14-12-23/h5-8H,2-4,9-15H2,1H3,(H2,20,21,22)
InChIKeyPPOQUWYLEXOOFU-UHFFFAOYSA-N
XLogP1.99
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.45
LogP ≤ 51.99
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-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110972285
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972284
2-benzyl-1-ethyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 110952780
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111231770
2-[(4-chlorophenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972244
2-[(4-cyanophenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine
CID 110971593
1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-pentylguanidine;hydroiodide
CID 111130155
1-ethyl-3-hexyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111161915
1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111311251
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]benzamide
CID 110971449
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972552
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine
CID 110971915

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-fluorophenyl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine?
The IUPAC name of 1-ethyl-2-[(4-fluorophenyl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine (CID 111232483) is 1-ethyl-2-[(4-fluorophenyl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[(4-fluorophenyl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine?
The canonical SMILES for 1-ethyl-2-[(4-fluorophenyl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine is CCN/C(=N\Cc1ccc(F)cc1)NCCCCN1CCOCC1.
What is the InChIKey of 1-ethyl-2-[(4-fluorophenyl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine?
The InChIKey is PPOQUWYLEXOOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN4O/c1-2-20-18(22-15-16-5-7-17(19)8-6-16)21-9-3-4-10-23-11-13-24-14-12-23/h5-8H,2-4,9-15H2,1H3,(H2,20,21,22).
What are the key properties of 1-ethyl-2-[(4-fluorophenyl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine?
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine has a molecular weight of 336.45 g/mol, XLogP of 1.99, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-fluorophenyl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine is sourced from PubChem (CID 111232483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).