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

C22H32FN5OS — CID 111283963

IUPAC2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
SMILESCCN/C(=N\Cc1ccc(N(C)C)c(F)c1)NCC(c1cccs1)N1CCOCC1
InChIInChI=1S/C22H32FN5OS/c1-4-24-22(25-15-17-7-8-19(27(2)3)18(23)14-17)26-16-20(21-6-5-13-30-21)28-9-11-29-12-10-28/h5-8,13-14,20H,4,9-12,15-16H2,1-3H3,(H2,24,25,26)
InChIKeySJGGDUATTLGCBC-UHFFFAOYSA-N
MW433.60 g/mol
LogP3.08
Rot. Bonds8

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

2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine (PubChem CID 111283963) has the molecular formula C22H32FN5OS and a molecular weight of 433.60 g/mol. Its IUPAC name is 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
PubChem CID111283963
Molecular FormulaC22H32FN5OS
Molecular Weight433.60 g/mol
Exact Mass433.23
IUPAC Name2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
SMILESCCN/C(=N\Cc1ccc(N(C)C)c(F)c1)NCC(c1cccs1)N1CCOCC1
InChIInChI=1S/C22H32FN5OS/c1-4-24-22(25-15-17-7-8-19(27(2)3)18(23)14-17)26-16-20(21-6-5-13-30-21)28-9-11-29-12-10-28/h5-8,13-14,20H,4,9-12,15-16H2,1-3H3,(H2,24,25,26)
InChIKeySJGGDUATTLGCBC-UHFFFAOYSA-N
XLogP3.08
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111257440
1-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111283547
1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111791405
2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111283670
1-ethyl-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111283494
1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111284520
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284742
1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111284126
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine
CID 110971915
2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111284199
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111012252
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1,3-diethylguanidine;hydroiodide
CID 110926018

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine (CID 111283963) is 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine is CCN/C(=N\Cc1ccc(N(C)C)c(F)c1)NCC(c1cccs1)N1CCOCC1.
What is the InChIKey of 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine?
The InChIKey is SJGGDUATTLGCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32FN5OS/c1-4-24-22(25-15-17-7-8-19(27(2)3)18(23)14-17)26-16-20(21-6-5-13-30-21)28-9-11-29-12-10-28/h5-8,13-14,20H,4,9-12,15-16H2,1-3H3,(H2,24,25,26).
What are the key properties of 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine?
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine has a molecular weight of 433.60 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111283963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).