1-[(2S)-butan-2-yl]-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine

C17H25F3N4O — CID 52512397

IUPAC1-[(2S)-butan-2-yl]-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCC[C@H](C)N/C(N)=N/Cc1ccc(N2CCOCC2)cc1C(F)(F)F
InChIInChI=1S/C17H25F3N4O/c1-3-12(2)23-16(21)22-11-13-4-5-14(10-15(13)17(18,19)20)24-6-8-25-9-7-24/h4-5,10,12H,3,6-9,11H2,1-2H3,(H3,21,22,23)/t12-/m0/s1
InChIKeyGNTPYFFVEJLPJY-LBPRGKRZSA-N
MW358.41 g/mol
LogP2.74
Rot. Bonds5

About 1-[(2S)-butan-2-yl]-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine

1-[(2S)-butan-2-yl]-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 52512397) has the molecular formula C17H25F3N4O and a molecular weight of 358.41 g/mol. Its IUPAC name is 1-[(2S)-butan-2-yl]-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[(2S)-butan-2-yl]-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID52512397
Molecular FormulaC17H25F3N4O
Molecular Weight358.41 g/mol
Exact Mass358.20
IUPAC Name1-[(2S)-butan-2-yl]-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCC[C@H](C)N/C(N)=N/Cc1ccc(N2CCOCC2)cc1C(F)(F)F
InChIInChI=1S/C17H25F3N4O/c1-3-12(2)23-16(21)22-11-13-4-5-14(10-15(13)17(18,19)20)24-6-8-25-9-7-24/h4-5,10,12H,3,6-9,11H2,1-2H3,(H3,21,22,23)/t12-/m0/s1
InChIKeyGNTPYFFVEJLPJY-LBPRGKRZSA-N
XLogP2.74
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 52.74
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'}

Analyze 1-[(2S)-butan-2-yl]-2-[[4-morpholin-4-yl-2-(trifluoromethyl)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-(3-methylbutyl)-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine
CID 111069706
2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1-propylguanidine;hydroiodide
CID 111069713
1-(3-ethoxypropyl)-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111069733
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine
CID 111069754
3-methyl-N'-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide
CID 111069748
1-tert-butyl-3-ethyl-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 110966843
4-methyl-N'-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 110920218
1-cyclopropyl-3-ethyl-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine
CID 110989189
2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111069745
1-(cyclopropylmethyl)-3-ethyl-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111868353
2-[[N-ethyl-N'-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111365277
2-[(4-morpholin-4-ylphenyl)methyl]-1-propan-2-ylguanidine
CID 111063094

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-butan-2-yl]-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[(2S)-butan-2-yl]-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine (CID 52512397) is 1-[(2S)-butan-2-yl]-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[(2S)-butan-2-yl]-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[(2S)-butan-2-yl]-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine is CC[C@H](C)N/C(N)=N/Cc1ccc(N2CCOCC2)cc1C(F)(F)F.
What is the InChIKey of 1-[(2S)-butan-2-yl]-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is GNTPYFFVEJLPJY-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H25F3N4O/c1-3-12(2)23-16(21)22-11-13-4-5-14(10-15(13)17(18,19)20)24-6-8-25-9-7-24/h4-5,10,12H,3,6-9,11H2,1-2H3,(H3,21,22,23)/t12-/m0/s1.
What are the key properties of 1-[(2S)-butan-2-yl]-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine?
1-[(2S)-butan-2-yl]-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 358.41 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-butan-2-yl]-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 52512397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).