1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine

C18H27FN6O — CID 111518649

IUPAC1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine
SMILESCCN/C(=N\CCCCn1cnnc1)NC(C)c1ccc(OC)c(F)c1
InChIInChI=1S/C18H27FN6O/c1-4-20-18(21-9-5-6-10-25-12-22-23-13-25)24-14(2)15-7-8-17(26-3)16(19)11-15/h7-8,11-14H,4-6,9-10H2,1-3H3,(H2,20,21,24)
InChIKeyKCBUBUQCSFEVTP-UHFFFAOYSA-N
MW362.45 g/mol
LogP2.52
Rot. Bonds9

About 1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine

1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine (PubChem CID 111518649) has the molecular formula C18H27FN6O and a molecular weight of 362.45 g/mol. Its IUPAC name is 1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine
PubChem CID111518649
Molecular FormulaC18H27FN6O
Molecular Weight362.45 g/mol
Exact Mass362.22
IUPAC Name1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine
SMILESCCN/C(=N\CCCCn1cnnc1)NC(C)c1ccc(OC)c(F)c1
InChIInChI=1S/C18H27FN6O/c1-4-20-18(21-9-5-6-10-25-12-22-23-13-25)24-14(2)15-7-8-17(26-3)16(19)11-15/h7-8,11-14H,4-6,9-10H2,1-3H3,(H2,20,21,24)
InChIKeyKCBUBUQCSFEVTP-UHFFFAOYSA-N
XLogP2.52
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-3-[1-(4-ethylphenyl)ethyl]-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111515646
1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine
CID 111382400
N-[2-[[ethylamino-[1-(3-fluoro-4-methoxyphenyl)ethylamino]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111382462
1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[2-(methanesulfonamido)ethyl]guanidine
CID 111382223
1-ethyl-3-propan-2-yl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111510340
1-[1-(2-chlorophenyl)ethyl]-3-ethyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111515382
1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111298300
1-ethyl-3-(1-naphthalen-1-ylethyl)-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111516249
N-ethyl-2-[3-[[[ethylamino-[1-(3-fluoro-4-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111382458
1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111382526
1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine;hydroiodide
CID 111382468
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-(tetrazol-1-yl)butanamide
CID 122559378

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine?
The IUPAC name of 1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine (CID 111518649) is 1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine?
The canonical SMILES for 1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine is CCN/C(=N\CCCCn1cnnc1)NC(C)c1ccc(OC)c(F)c1.
What is the InChIKey of 1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine?
The InChIKey is KCBUBUQCSFEVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN6O/c1-4-20-18(21-9-5-6-10-25-12-22-23-13-25)24-14(2)15-7-8-17(26-3)16(19)11-15/h7-8,11-14H,4-6,9-10H2,1-3H3,(H2,20,21,24).
What are the key properties of 1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine?
1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine has a molecular weight of 362.45 g/mol, XLogP of 2.52, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine is sourced from PubChem (CID 111518649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).