1-cyclopropyl-2-[(2R)-2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]-1-methylguanidine

C16H23F3N4 — CID 129398569

IUPAC1-cyclopropyl-2-[(2R)-2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]-1-methylguanidine
SMILESCN(/C(N)=N/C[C@@H](c1cccc(C(F)(F)F)c1)N(C)C)C1CC1
InChIInChI=1S/C16H23F3N4/c1-22(2)14(10-21-15(20)23(3)13-7-8-13)11-5-4-6-12(9-11)16(17,18)19/h4-6,9,13-14H,7-8,10H2,1-3H3,(H2,20,21)/t14-/m0/s1
InChIKeyXXSSFUNMJPMGSW-AWEZNQCLSA-N
MW328.38 g/mol
LogP2.72
Rot. Bonds5

About 1-cyclopropyl-2-[(2R)-2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]-1-methylguanidine

1-cyclopropyl-2-[(2R)-2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]-1-methylguanidine (PubChem CID 129398569) has the molecular formula C16H23F3N4 and a molecular weight of 328.38 g/mol. Its IUPAC name is 1-cyclopropyl-2-[(2R)-2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]-1-methylguanidine.

Molecular Properties

Compound Name1-cyclopropyl-2-[(2R)-2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]-1-methylguanidine
PubChem CID129398569
Molecular FormulaC16H23F3N4
Molecular Weight328.38 g/mol
Exact Mass328.19
IUPAC Name1-cyclopropyl-2-[(2R)-2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]-1-methylguanidine
SMILESCN(/C(N)=N/C[C@@H](c1cccc(C(F)(F)F)c1)N(C)C)C1CC1
InChIInChI=1S/C16H23F3N4/c1-22(2)14(10-21-15(20)23(3)13-7-8-13)11-5-4-6-12(9-11)16(17,18)19/h4-6,9,13-14H,7-8,10H2,1-3H3,(H2,20,21)/t14-/m0/s1
InChIKeyXXSSFUNMJPMGSW-AWEZNQCLSA-N
XLogP2.72
TPSA44.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-cyclopropyl-1-methyl-2-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]guanidine
CID 110030930
1-cyclopropyl-2-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1-methylguanidine
CID 110029656
1-cyclopropyl-2-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1-methylguanidine;hydroiodide
CID 110029655
tert-butyl N-[2-[[amino-[cyclopropyl(methyl)amino]methylidene]amino]-1-phenylethyl]carbamate
CID 110031103
N'-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 110919741
N-methyl-N-(oxan-4-yl)-1-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 43610867
1-cyclopropyl-2-(3,3-diphenylpropyl)-1-methylguanidine;hydroiodide
CID 110029419
N'-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]cyclopropanecarboximidamide
CID 63173772
N'-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111029389
1-cyclopropyl-1-methyl-2-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]guanidine;hydroiodide
CID 110030458
N'-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]morpholine-4-carboximidamide
CID 111029314
3-amino-N-cyclopropyl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]propanamide
CID 99849482

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[(2R)-2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]-1-methylguanidine?
The IUPAC name of 1-cyclopropyl-2-[(2R)-2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]-1-methylguanidine (CID 129398569) is 1-cyclopropyl-2-[(2R)-2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]-1-methylguanidine.
What is the SMILES notation for 1-cyclopropyl-2-[(2R)-2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]-1-methylguanidine?
The canonical SMILES for 1-cyclopropyl-2-[(2R)-2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]-1-methylguanidine is CN(/C(N)=N/C[C@@H](c1cccc(C(F)(F)F)c1)N(C)C)C1CC1.
What is the InChIKey of 1-cyclopropyl-2-[(2R)-2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]-1-methylguanidine?
The InChIKey is XXSSFUNMJPMGSW-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H23F3N4/c1-22(2)14(10-21-15(20)23(3)13-7-8-13)11-5-4-6-12(9-11)16(17,18)19/h4-6,9,13-14H,7-8,10H2,1-3H3,(H2,20,21)/t14-/m0/s1.
What are the key properties of 1-cyclopropyl-2-[(2R)-2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]-1-methylguanidine?
1-cyclopropyl-2-[(2R)-2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]-1-methylguanidine has a molecular weight of 328.38 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[(2R)-2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]-1-methylguanidine is sourced from PubChem (CID 129398569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).