1-[4-(diethylamino)butyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine

C18H31FN4 — CID 111232763

IUPAC1-[4-(diethylamino)butyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(F)cc1)NCCCCN(CC)CC
InChIInChI=1S/C18H31FN4/c1-4-20-18(21-13-7-8-14-23(5-2)6-3)22-15-16-9-11-17(19)12-10-16/h9-12H,4-8,13-15H2,1-3H3,(H2,20,21,22)
InChIKeyGBKFSUPBHGERKF-UHFFFAOYSA-N
MW322.47 g/mol
LogP3.00
Rot. Bonds10

About 1-[4-(diethylamino)butyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine

1-[4-(diethylamino)butyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine (PubChem CID 111232763) has the molecular formula C18H31FN4 and a molecular weight of 322.47 g/mol. Its IUPAC name is 1-[4-(diethylamino)butyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[4-(diethylamino)butyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine
PubChem CID111232763
Molecular FormulaC18H31FN4
Molecular Weight322.47 g/mol
Exact Mass322.25
IUPAC Name1-[4-(diethylamino)butyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(F)cc1)NCCCCN(CC)CC
InChIInChI=1S/C18H31FN4/c1-4-20-18(21-13-7-8-14-23(5-2)6-3)22-15-16-9-11-17(19)12-10-16/h9-12H,4-8,13-15H2,1-3H3,(H2,20,21,22)
InChIKeyGBKFSUPBHGERKF-UHFFFAOYSA-N
XLogP3.00
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2-[4-(diethylamino)butyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine
CID 111230209
1-[4-(diethylamino)butyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111903078
4-[[[[3-(diethylamino)propylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111875437
1-(4-ethoxybutyl)-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111231368
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[3-(4-hydroxyphenyl)propyl]guanidine
CID 111794182
1-[4-(diethylamino)butyl]-3-ethyl-2-[(2-ethylphenyl)methyl]guanidine
CID 111635946
1-[2-(diethylamino)ethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide
CID 111878070
1-[3-(diethylamino)propyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine
CID 111266619
1-[2-(diethylamino)ethyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 111183856
1-[3-(diethylamino)propyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine
CID 111901375
1-[4-(diethylamino)butyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111881676
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111231770

Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethylamino)butyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine?
The IUPAC name of 1-[4-(diethylamino)butyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine (CID 111232763) is 1-[4-(diethylamino)butyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine.
What is the SMILES notation for 1-[4-(diethylamino)butyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine?
The canonical SMILES for 1-[4-(diethylamino)butyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine is CCN/C(=N\Cc1ccc(F)cc1)NCCCCN(CC)CC.
What is the InChIKey of 1-[4-(diethylamino)butyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine?
The InChIKey is GBKFSUPBHGERKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31FN4/c1-4-20-18(21-13-7-8-14-23(5-2)6-3)22-15-16-9-11-17(19)12-10-16/h9-12H,4-8,13-15H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-[4-(diethylamino)butyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine?
1-[4-(diethylamino)butyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine has a molecular weight of 322.47 g/mol, XLogP of 3.00, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylamino)butyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine is sourced from PubChem (CID 111232763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).