1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine

C26H33FN4O — CID 111638220

IUPAC1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(C(=O)N2CCCCC2)c1)NCC1(c2cccc(F)c2)CC1
InChIInChI=1S/C26H33FN4O/c1-2-28-25(30-19-26(12-13-26)22-10-7-11-23(27)17-22)29-18-20-8-6-9-21(16-20)24(32)31-14-4-3-5-15-31/h6-11,16-17H,2-5,12-15,18-19H2,1H3,(H2,28,29,30)
InChIKeyOEVUOYHPCSIJBE-UHFFFAOYSA-N
MW436.58 g/mol
LogP4.24
Rot. Bonds7

About 1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine

1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine (PubChem CID 111638220) has the molecular formula C26H33FN4O and a molecular weight of 436.58 g/mol. Its IUPAC name is 1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine
PubChem CID111638220
Molecular FormulaC26H33FN4O
Molecular Weight436.58 g/mol
Exact Mass436.26
IUPAC Name1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(C(=O)N2CCCCC2)c1)NCC1(c2cccc(F)c2)CC1
InChIInChI=1S/C26H33FN4O/c1-2-28-25(30-19-26(12-13-26)22-10-7-11-23(27)17-22)29-18-20-8-6-9-21(16-20)24(32)31-14-4-3-5-15-31/h6-11,16-17H,2-5,12-15,18-19H2,1H3,(H2,28,29,30)
InChIKeyOEVUOYHPCSIJBE-UHFFFAOYSA-N
XLogP4.24
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 54.24
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

3-[[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]methyl]-N-propylbenzamide
CID 111638286
1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[(3-sulfamoylphenyl)methyl]guanidine
CID 111638918
N-ethyl-2-[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]acetamide
CID 111638688
3-[[[[[1-(3-chlorophenyl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111639722
N-ethyl-2-[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]acetamide;hydroiodide
CID 111638687
1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111638725
N-ethyl-3-[[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111638338
3-[[[ethylamino-[(1-piperidin-1-ylcyclohexyl)methylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111292290
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(1-hydroxycyclohexyl)methyl]guanidine
CID 111998893
1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111638706
2-[[ethylamino-[[1-(3-fluorophenyl)cyclohexyl]methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111364683
N-cyclohexyl-2-[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]acetamide
CID 111638506

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine (CID 111638220) is 1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1cccc(C(=O)N2CCCCC2)c1)NCC1(c2cccc(F)c2)CC1.
What is the InChIKey of 1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine?
The InChIKey is OEVUOYHPCSIJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN4O/c1-2-28-25(30-19-26(12-13-26)22-10-7-11-23(27)17-22)29-18-20-8-6-9-21(16-20)24(32)31-14-4-3-5-15-31/h6-11,16-17H,2-5,12-15,18-19H2,1H3,(H2,28,29,30).
What are the key properties of 1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine?
1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine has a molecular weight of 436.58 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111638220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).