2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine

C25H36FN5O — CID 111312084

IUPAC2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1CN(C)C)NCC(c1ccc(F)cc1)N1CCOCC1
InChIInChI=1S/C25H36FN5O/c1-4-27-25(28-17-21-7-5-6-8-22(21)19-30(2)3)29-18-24(31-13-15-32-16-14-31)20-9-11-23(26)12-10-20/h5-12,24H,4,13-19H2,1-3H3,(H2,27,28,29)
InChIKeyNYHYMFCMELLDPO-UHFFFAOYSA-N
MW441.60 g/mol
LogP3.02
Rot. Bonds9

About 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine

2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine (PubChem CID 111312084) has the molecular formula C25H36FN5O and a molecular weight of 441.60 g/mol. Its IUPAC name is 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine.

Molecular Properties

Compound Name2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine
PubChem CID111312084
Molecular FormulaC25H36FN5O
Molecular Weight441.60 g/mol
Exact Mass441.29
IUPAC Name2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1CN(C)C)NCC(c1ccc(F)cc1)N1CCOCC1
InChIInChI=1S/C25H36FN5O/c1-4-27-25(28-17-21-7-5-6-8-22(21)19-30(2)3)29-18-24(31-13-15-32-16-14-31)20-9-11-23(26)12-10-20/h5-12,24H,4,13-19H2,1-3H3,(H2,27,28,29)
InChIKeyNYHYMFCMELLDPO-UHFFFAOYSA-N
XLogP3.02
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111312227
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine
CID 111784170
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111311767
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
CID 111935752
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111216037
1-ethyl-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111216744
1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111311787
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111311949
4-[[[ethylamino-[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111311969
1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111312707
1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111784183
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111876724

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine?
The IUPAC name of 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine (CID 111312084) is 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine.
What is the SMILES notation for 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine?
The canonical SMILES for 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine is CCN/C(=N\Cc1ccccc1CN(C)C)NCC(c1ccc(F)cc1)N1CCOCC1.
What is the InChIKey of 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine?
The InChIKey is NYHYMFCMELLDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36FN5O/c1-4-27-25(28-17-21-7-5-6-8-22(21)19-30(2)3)29-18-24(31-13-15-32-16-14-31)20-9-11-23(26)12-10-20/h5-12,24H,4,13-19H2,1-3H3,(H2,27,28,29).
What are the key properties of 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine?
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine has a molecular weight of 441.60 g/mol, XLogP of 3.02, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine is sourced from PubChem (CID 111312084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).