2-[4-(diethylamino)butyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine

C21H34FN5 — CID 111973314

IUPAC2-[4-(diethylamino)butyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine
SMILESCCN/C(=N\CCCCN(CC)CC)NCCc1c[nH]c2ccc(F)cc12
InChIInChI=1S/C21H34FN5/c1-4-23-21(24-12-7-8-14-27(5-2)6-3)25-13-11-17-16-26-20-10-9-18(22)15-19(17)20/h9-10,15-16,26H,4-8,11-14H2,1-3H3,(H2,23,24,25)
InChIKeyNHCTUFLQGOBWPF-UHFFFAOYSA-N
MW375.54 g/mol
LogP3.53
Rot. Bonds11

About 2-[4-(diethylamino)butyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine

2-[4-(diethylamino)butyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine (PubChem CID 111973314) has the molecular formula C21H34FN5 and a molecular weight of 375.54 g/mol. Its IUPAC name is 2-[4-(diethylamino)butyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine.

Molecular Properties

Compound Name2-[4-(diethylamino)butyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine
PubChem CID111973314
Molecular FormulaC21H34FN5
Molecular Weight375.54 g/mol
Exact Mass375.28
IUPAC Name2-[4-(diethylamino)butyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine
SMILESCCN/C(=N\CCCCN(CC)CC)NCCc1c[nH]c2ccc(F)cc12
InChIInChI=1S/C21H34FN5/c1-4-23-21(24-12-7-8-14-27(5-2)6-3)25-13-11-17-16-26-20-10-9-18(22)15-19(17)20/h9-10,15-16,26H,4-8,11-14H2,1-3H3,(H2,23,24,25)
InChIKeyNHCTUFLQGOBWPF-UHFFFAOYSA-N
XLogP3.53
TPSA55.45 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.54
LogP ≤ 53.53
H-Bond Donors ≤ 53
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

1-[3-(diethylamino)propyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111972056
methyl 7-[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]heptanoate;hydroiodide
CID 111972615
1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-(3-propan-2-yloxypropyl)guanidine
CID 111788275
1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111972261
2-[4-(diethylamino)butyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine
CID 111230209
1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine
CID 111547773
1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[2-(methanesulfonamido)ethyl]guanidine
CID 111972314
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine
CID 111972180
1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine
CID 111888575
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-(5-methoxypentyl)guanidine
CID 111888613
N-cyclopropyl-4-[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]butanamide;hydroiodide
CID 111973267
1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111787969

Frequently Asked Questions

What is the IUPAC name of 2-[4-(diethylamino)butyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine?
The IUPAC name of 2-[4-(diethylamino)butyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine (CID 111973314) is 2-[4-(diethylamino)butyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine.
What is the SMILES notation for 2-[4-(diethylamino)butyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine?
The canonical SMILES for 2-[4-(diethylamino)butyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine is CCN/C(=N\CCCCN(CC)CC)NCCc1c[nH]c2ccc(F)cc12.
What is the InChIKey of 2-[4-(diethylamino)butyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine?
The InChIKey is NHCTUFLQGOBWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34FN5/c1-4-23-21(24-12-7-8-14-27(5-2)6-3)25-13-11-17-16-26-20-10-9-18(22)15-19(17)20/h9-10,15-16,26H,4-8,11-14H2,1-3H3,(H2,23,24,25).
What are the key properties of 2-[4-(diethylamino)butyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine?
2-[4-(diethylamino)butyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine has a molecular weight of 375.54 g/mol, XLogP of 3.53, 11 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(diethylamino)butyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine is sourced from PubChem (CID 111973314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).