1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine

C22H36F3N5O — CID 111857947

IUPAC1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(COCC(F)(F)F)cc1)NCCCN1CCCN(C)CC1
InChIInChI=1S/C22H36F3N5O/c1-3-26-21(27-10-4-12-30-13-5-11-29(2)14-15-30)28-16-19-6-8-20(9-7-19)17-31-18-22(23,24)25/h6-9H,3-5,10-18H2,1-2H3,(H2,26,27,28)
InChIKeyIBZGJXKTNALXRL-UHFFFAOYSA-N
MW443.56 g/mol
LogP2.85
Rot. Bonds10

About 1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine

1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine (PubChem CID 111857947) has the molecular formula C22H36F3N5O and a molecular weight of 443.56 g/mol. Its IUPAC name is 1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
PubChem CID111857947
Molecular FormulaC22H36F3N5O
Molecular Weight443.56 g/mol
Exact Mass443.29
IUPAC Name1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(COCC(F)(F)F)cc1)NCCCN1CCCN(C)CC1
InChIInChI=1S/C22H36F3N5O/c1-3-26-21(27-10-4-12-30-13-5-11-29(2)14-15-30)28-16-19-6-8-20(9-7-19)17-31-18-22(23,24)25/h6-9H,3-5,10-18H2,1-2H3,(H2,26,27,28)
InChIKeyIBZGJXKTNALXRL-UHFFFAOYSA-N
XLogP2.85
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.56
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-2-[(4-fluorophenyl)methyl]-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111233106
1-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111856938
4-[[[ethylamino-[3-(4-methyl-1,4-diazepan-1-yl)propylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111875132
1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111857219
1-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-pentylguanidine
CID 111130008
1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111366365
1-(3-butoxypropyl)-3-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine
CID 111239391
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111231770
1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111857812
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111278239
1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111366364
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111278238

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine (CID 111857947) is 1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(COCC(F)(F)F)cc1)NCCCN1CCCN(C)CC1.
What is the InChIKey of 1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine?
The InChIKey is IBZGJXKTNALXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36F3N5O/c1-3-26-21(27-10-4-12-30-13-5-11-29(2)14-15-30)28-16-19-6-8-20(9-7-19)17-31-18-22(23,24)25/h6-9H,3-5,10-18H2,1-2H3,(H2,26,27,28).
What are the key properties of 1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine?
1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine has a molecular weight of 443.56 g/mol, XLogP of 2.85, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111857947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).