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

C19H29FN4O — CID 111266333

IUPAC1-ethyl-2-[(2-fluorophenyl)methyl]-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1F)NCCC(=O)N1CCCC(C)C1
InChIInChI=1S/C19H29FN4O/c1-3-21-19(23-13-16-8-4-5-9-17(16)20)22-11-10-18(25)24-12-6-7-15(2)14-24/h4-5,8-9,15H,3,6-7,10-14H2,1-2H3,(H2,21,22,23)
InChIKeyQZRCNJRWLYSQLQ-UHFFFAOYSA-N
MW348.47 g/mol
LogP2.53
Rot. Bonds6

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

1-ethyl-2-[(2-fluorophenyl)methyl]-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine (PubChem CID 111266333) has the molecular formula C19H29FN4O and a molecular weight of 348.47 g/mol. Its IUPAC name is 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(2-fluorophenyl)methyl]-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine
PubChem CID111266333
Molecular FormulaC19H29FN4O
Molecular Weight348.47 g/mol
Exact Mass348.23
IUPAC Name1-ethyl-2-[(2-fluorophenyl)methyl]-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1F)NCCC(=O)N1CCCC(C)C1
InChIInChI=1S/C19H29FN4O/c1-3-21-19(23-13-16-8-4-5-9-17(16)20)22-11-10-18(25)24-12-6-7-15(2)14-24/h4-5,8-9,15H,3,6-7,10-14H2,1-2H3,(H2,21,22,23)
InChIKeyQZRCNJRWLYSQLQ-UHFFFAOYSA-N
XLogP2.53
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[[[ethylamino-[[3-(3-methylpiperidin-1-yl)-3-oxopropyl]amino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873784
3-(2-fluorophenyl)-1-[(3R)-3-methylpiperidin-1-yl]propan-1-one
CID 94133767
1-ethyl-2-[(2-methylphenyl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111359007
N-cyclohexyl-3-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]propanamide
CID 111267039
N-[2-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide
CID 111266017
1-ethyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111674376
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111266544
1-ethyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-2-(oxolan-2-ylmethyl)guanidine
CID 111140117
1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-[(2-fluorophenyl)methyl]guanidine
CID 111783595
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111232832
1-benzyl-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
CID 110953435
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 111366321

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine?
The IUPAC name of 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine (CID 111266333) is 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine is CCN/C(=N\Cc1ccccc1F)NCCC(=O)N1CCCC(C)C1.
What is the InChIKey of 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine?
The InChIKey is QZRCNJRWLYSQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29FN4O/c1-3-21-19(23-13-16-8-4-5-9-17(16)20)22-11-10-18(25)24-12-6-7-15(2)14-24/h4-5,8-9,15H,3,6-7,10-14H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine?
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine has a molecular weight of 348.47 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine is sourced from PubChem (CID 111266333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).