2-methyl-1-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine

C14H27F3N4O — CID 99848258

IUPAC2-methyl-1-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCC(F)(F)F)NC[C@H]1CN(CC(C)C)CCO1
InChIInChI=1S/C14H27F3N4O/c1-11(2)9-21-6-7-22-12(10-21)8-20-13(18-3)19-5-4-14(15,16)17/h11-12H,4-10H2,1-3H3,(H2,18,19,20)/t12-/m0/s1
InChIKeyQGWJOQXSHZEQBA-LBPRGKRZSA-N
MW324.39 g/mol
LogP1.46
Rot. Bonds6

About 2-methyl-1-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine

2-methyl-1-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 99848258) has the molecular formula C14H27F3N4O and a molecular weight of 324.39 g/mol. Its IUPAC name is 2-methyl-1-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID99848258
Molecular FormulaC14H27F3N4O
Molecular Weight324.39 g/mol
Exact Mass324.21
IUPAC Name2-methyl-1-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCC(F)(F)F)NC[C@H]1CN(CC(C)C)CCO1
InChIInChI=1S/C14H27F3N4O/c1-11(2)9-21-6-7-22-12(10-21)8-20-13(18-3)19-5-4-14(15,16)17/h11-12H,4-10H2,1-3H3,(H2,18,19,20)/t12-/m0/s1
InChIKeyQGWJOQXSHZEQBA-LBPRGKRZSA-N
XLogP1.46
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 51.46
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

2-Methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 91644058
2-Methyl-1-(2-morpholin-4-ylethyl)-3-(3,3,3-trifluoropropyl)guanidine
CID 91659449
2-methyl-1-[[(2R)-4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 99848257
N'-methyl-N-[2-(2-methylpropoxy)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377056
N'-methyl-N-[2-(2-methylpropoxy)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377057
N-ethyl-N'-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109378393
N-ethyl-N'-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109378394
N'-methyl-N-[(4-methylmorpholin-2-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109378667
N'-methyl-N-[(4-methylmorpholin-2-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109378668
N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109378812
2-Methyl-1-(4-morpholin-4-ylbutyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471146
2-Methyl-1-(4-morpholin-4-ylbutyl)-3-(3,3,3-trifluoropropyl)guanidine
CID 109471147

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 2-methyl-1-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine (CID 99848258) is 2-methyl-1-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 2-methyl-1-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 2-methyl-1-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine is C/N=C(\NCCC(F)(F)F)NC[C@H]1CN(CC(C)C)CCO1.
What is the InChIKey of 2-methyl-1-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is QGWJOQXSHZEQBA-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H27F3N4O/c1-11(2)9-21-6-7-22-12(10-21)8-20-13(18-3)19-5-4-14(15,16)17/h11-12H,4-10H2,1-3H3,(H2,18,19,20)/t12-/m0/s1.
What are the key properties of 2-methyl-1-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine?
2-methyl-1-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 324.39 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 99848258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).