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

C20H33FN4 — CID 111231769

IUPAC1-ethyl-2-[(4-fluorophenyl)methyl]-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
SMILESCCN/C(=N\Cc1ccc(F)cc1)NCCCCN1CCCCC1C
InChIInChI=1S/C20H33FN4/c1-3-22-20(24-16-18-9-11-19(21)12-10-18)23-13-5-7-15-25-14-6-4-8-17(25)2/h9-12,17H,3-8,13-16H2,1-2H3,(H2,22,23,24)
InChIKeyCEMWBMMQQSPQCQ-UHFFFAOYSA-N
MW348.51 g/mol
LogP3.54
Rot. Bonds8

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

1-ethyl-2-[(4-fluorophenyl)methyl]-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine (PubChem CID 111231769) has the molecular formula C20H33FN4 and a molecular weight of 348.51 g/mol. Its IUPAC name is 1-ethyl-2-[(4-fluorophenyl)methyl]-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(4-fluorophenyl)methyl]-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
PubChem CID111231769
Molecular FormulaC20H33FN4
Molecular Weight348.51 g/mol
Exact Mass348.27
IUPAC Name1-ethyl-2-[(4-fluorophenyl)methyl]-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
SMILESCCN/C(=N\Cc1ccc(F)cc1)NCCCCN1CCCCC1C
InChIInChI=1S/C20H33FN4/c1-3-22-20(24-16-18-9-11-19(21)12-10-18)23-13-5-7-15-25-14-6-4-8-17(25)2/h9-12,17H,3-8,13-16H2,1-2H3,(H2,22,23,24)
InChIKeyCEMWBMMQQSPQCQ-UHFFFAOYSA-N
XLogP3.54
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.51
LogP ≤ 53.54
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

4-[[[ethylamino-[4-(2-methylpiperidin-1-yl)butylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874492
methyl N-[4-[[[ethylamino-[3-(2-methylpiperidin-1-yl)propylamino]methylidene]amino]methyl]phenyl]carbamate
CID 111370109
1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111371237
1-ethyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111370970
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111249886
1-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111371367
1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111371567
4-[[[ethylamino-[2-(2-methylpiperidin-1-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874190
1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111370294
2-(cyclopropylmethyl)-1-ethyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
CID 111869440
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111231770
1-ethyl-3-[4-(2-methylpiperidin-1-yl)butyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111707982

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-fluorophenyl)methyl]-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine?
The IUPAC name of 1-ethyl-2-[(4-fluorophenyl)methyl]-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine (CID 111231769) is 1-ethyl-2-[(4-fluorophenyl)methyl]-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(4-fluorophenyl)methyl]-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(4-fluorophenyl)methyl]-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine is CCN/C(=N\Cc1ccc(F)cc1)NCCCCN1CCCCC1C.
What is the InChIKey of 1-ethyl-2-[(4-fluorophenyl)methyl]-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine?
The InChIKey is CEMWBMMQQSPQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33FN4/c1-3-22-20(24-16-18-9-11-19(21)12-10-18)23-13-5-7-15-25-14-6-4-8-17(25)2/h9-12,17H,3-8,13-16H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-ethyl-2-[(4-fluorophenyl)methyl]-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine?
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine has a molecular weight of 348.51 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-fluorophenyl)methyl]-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine is sourced from PubChem (CID 111231769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).