2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine

C21H28FN5 — CID 109404127

IUPAC2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(N(C)C)n1)NCC1(c2cccc(F)c2)CC1
InChIInChI=1S/C21H28FN5/c1-4-23-20(24-14-18-9-6-10-19(26-18)27(2)3)25-15-21(11-12-21)16-7-5-8-17(22)13-16/h5-10,13H,4,11-12,14-15H2,1-3H3,(H2,23,24,25)
InChIKeyNATDATRHPGEFQM-UHFFFAOYSA-N
MW369.49 g/mol
LogP3.07
Rot. Bonds7

About 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine

2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine (PubChem CID 109404127) has the molecular formula C21H28FN5 and a molecular weight of 369.49 g/mol. Its IUPAC name is 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine.

Molecular Properties

Compound Name2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine
PubChem CID109404127
Molecular FormulaC21H28FN5
Molecular Weight369.49 g/mol
Exact Mass369.23
IUPAC Name2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(N(C)C)n1)NCC1(c2cccc(F)c2)CC1
InChIInChI=1S/C21H28FN5/c1-4-23-20(24-14-18-9-6-10-19(26-18)27(2)3)25-15-21(11-12-21)16-7-5-8-17(22)13-16/h5-10,13H,4,11-12,14-15H2,1-3H3,(H2,23,24,25)
InChIKeyNATDATRHPGEFQM-UHFFFAOYSA-N
XLogP3.07
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1,3-diethylguanidine
CID 86780962
1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 111638664
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 111639443
1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111638706
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 109404138
N-ethyl-2-[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]acetamide
CID 111638688
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-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111638244
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine
CID 111638276
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 109407293
1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111638523
2-[[ethylamino-[[1-(3-fluorophenyl)cyclohexyl]methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111364683

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine?
The IUPAC name of 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine (CID 109404127) is 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine.
What is the SMILES notation for 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine?
The canonical SMILES for 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine is CCN/C(=N\Cc1cccc(N(C)C)n1)NCC1(c2cccc(F)c2)CC1.
What is the InChIKey of 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine?
The InChIKey is NATDATRHPGEFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN5/c1-4-23-20(24-14-18-9-6-10-19(26-18)27(2)3)25-15-21(11-12-21)16-7-5-8-17(22)13-16/h5-10,13H,4,11-12,14-15H2,1-3H3,(H2,23,24,25).
What are the key properties of 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine?
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine has a molecular weight of 369.49 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine is sourced from PubChem (CID 109404127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).