1-[2-(2,6-difluorophenyl)cyclopropyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine

C24H30F2N4O — CID 111797171

IUPAC1-[2-(2,6-difluorophenyl)cyclopropyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1CN1CCOCC1)NC1CC1c1c(F)cccc1F
InChIInChI=1S/C24H30F2N4O/c1-2-27-24(29-22-14-19(22)23-20(25)8-5-9-21(23)26)28-15-17-6-3-4-7-18(17)16-30-10-12-31-13-11-30/h3-9,19,22H,2,10-16H2,1H3,(H2,27,28,29)
InChIKeyKXTQILJGFVTJBS-UHFFFAOYSA-N
MW428.53 g/mol
LogP3.41
Rot. Bonds7

About 1-[2-(2,6-difluorophenyl)cyclopropyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine

1-[2-(2,6-difluorophenyl)cyclopropyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111797171) has the molecular formula C24H30F2N4O and a molecular weight of 428.53 g/mol. Its IUPAC name is 1-[2-(2,6-difluorophenyl)cyclopropyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(2,6-difluorophenyl)cyclopropyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
PubChem CID111797171
Molecular FormulaC24H30F2N4O
Molecular Weight428.53 g/mol
Exact Mass428.24
IUPAC Name1-[2-(2,6-difluorophenyl)cyclopropyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1CN1CCOCC1)NC1CC1c1c(F)cccc1F
InChIInChI=1S/C24H30F2N4O/c1-2-27-24(29-22-14-19(22)23-20(25)8-5-9-21(23)26)28-15-17-6-3-4-7-18(17)16-30-10-12-31-13-11-30/h3-9,19,22H,2,10-16H2,1H3,(H2,27,28,29)
InChIKeyKXTQILJGFVTJBS-UHFFFAOYSA-N
XLogP3.41
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 53.41
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

1-[2-(2,6-difluorophenyl)cyclopropyl]-3-ethyl-2-(2-morpholin-4-ylethyl)guanidine
CID 111793180
1-ethyl-3-(4-methylcyclohexyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111257141
1-butyl-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111151367
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110987017
1-tert-butyl-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 110966606
1-[2-(2,6-difluorophenyl)cyclopropyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111790383
1-(2-cyclopropylethyl)-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111604750
1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111502610
1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine
CID 111771894
1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111375724
N-[2-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111375164
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111924465

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-difluorophenyl)cyclopropyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[2-(2,6-difluorophenyl)cyclopropyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine (CID 111797171) is 1-[2-(2,6-difluorophenyl)cyclopropyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[2-(2,6-difluorophenyl)cyclopropyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[2-(2,6-difluorophenyl)cyclopropyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccccc1CN1CCOCC1)NC1CC1c1c(F)cccc1F.
What is the InChIKey of 1-[2-(2,6-difluorophenyl)cyclopropyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is KXTQILJGFVTJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2N4O/c1-2-27-24(29-22-14-19(22)23-20(25)8-5-9-21(23)26)28-15-17-6-3-4-7-18(17)16-30-10-12-31-13-11-30/h3-9,19,22H,2,10-16H2,1H3,(H2,27,28,29).
What are the key properties of 1-[2-(2,6-difluorophenyl)cyclopropyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
1-[2-(2,6-difluorophenyl)cyclopropyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 428.53 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-difluorophenyl)cyclopropyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111797171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).