2-methyl-1-[2-(quinolin-2-ylamino)ethyl]-3-(3,3,3-trifluoropropyl)guanidine

C16H20F3N5 — CID 109471631

IUPAC2-methyl-1-[2-(quinolin-2-ylamino)ethyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(/NCCNc1ccc2ccccc2n1)NCCC(F)(F)F
InChIInChI=1S/C16H20F3N5/c1-20-15(22-9-8-16(17,18)19)23-11-10-21-14-7-6-12-4-2-3-5-13(12)24-14/h2-7H,8-11H2,1H3,(H,21,24)(H2,20,22,23)
InChIKeyMMLPJUZREBDXKJ-UHFFFAOYSA-N
MW339.37 g/mol
LogP2.76
Rot. Bonds6

About 2-methyl-1-[2-(quinolin-2-ylamino)ethyl]-3-(3,3,3-trifluoropropyl)guanidine

2-methyl-1-[2-(quinolin-2-ylamino)ethyl]-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109471631) has the molecular formula C16H20F3N5 and a molecular weight of 339.37 g/mol. Its IUPAC name is 2-methyl-1-[2-(quinolin-2-ylamino)ethyl]-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(quinolin-2-ylamino)ethyl]-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109471631
Molecular FormulaC16H20F3N5
Molecular Weight339.37 g/mol
Exact Mass339.17
IUPAC Name2-methyl-1-[2-(quinolin-2-ylamino)ethyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(/NCCNc1ccc2ccccc2n1)NCCC(F)(F)F
InChIInChI=1S/C16H20F3N5/c1-20-15(22-9-8-16(17,18)19)23-11-10-21-14-7-6-12-4-2-3-5-13(12)24-14/h2-7H,8-11H2,1H3,(H,21,24)(H2,20,22,23)
InChIKeyMMLPJUZREBDXKJ-UHFFFAOYSA-N
XLogP2.76
TPSA61.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

2-methyl-1-(2-pyridin-2-ylethyl)-3-[2-(quinolin-2-ylamino)ethyl]guanidine
CID 111193168
1-(furan-2-ylmethyl)-2-methyl-3-[2-(quinolin-2-ylamino)ethyl]guanidine
CID 110934395
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide
CID 111355461
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[2-(quinolin-2-ylamino)ethyl]guanidine
CID 111405947
2-methyl-1-(2-methylcyclopropyl)-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide
CID 111961988
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide
CID 111523855
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[2-(quinolin-2-ylamino)ethyl]guanidine
CID 111644544
N',4-dimethyl-N-[2-(quinolin-2-ylamino)ethyl]piperidine-1-carboximidamide
CID 111211199
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide
CID 111605332
2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide
CID 111647999
1,3-diethyl-2-[2-(quinolin-2-ylamino)ethyl]guanidine
CID 110926423
N-tert-butyl-2-[[ethylamino-[2-(quinolin-2-ylamino)ethylamino]methylidene]amino]acetamide;hydroiodide
CID 111382928

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(quinolin-2-ylamino)ethyl]-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 2-methyl-1-[2-(quinolin-2-ylamino)ethyl]-3-(3,3,3-trifluoropropyl)guanidine (CID 109471631) is 2-methyl-1-[2-(quinolin-2-ylamino)ethyl]-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 2-methyl-1-[2-(quinolin-2-ylamino)ethyl]-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 2-methyl-1-[2-(quinolin-2-ylamino)ethyl]-3-(3,3,3-trifluoropropyl)guanidine is C/N=C(/NCCNc1ccc2ccccc2n1)NCCC(F)(F)F.
What is the InChIKey of 2-methyl-1-[2-(quinolin-2-ylamino)ethyl]-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is MMLPJUZREBDXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N5/c1-20-15(22-9-8-16(17,18)19)23-11-10-21-14-7-6-12-4-2-3-5-13(12)24-14/h2-7H,8-11H2,1H3,(H,21,24)(H2,20,22,23).
What are the key properties of 2-methyl-1-[2-(quinolin-2-ylamino)ethyl]-3-(3,3,3-trifluoropropyl)guanidine?
2-methyl-1-[2-(quinolin-2-ylamino)ethyl]-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 339.37 g/mol, XLogP of 2.76, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(quinolin-2-ylamino)ethyl]-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109471631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).