2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine

C19H30F3N5O2 — CID 111409125

IUPAC2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine
SMILESC/N=C(/NCCCNc1ccc(C(F)(F)F)cn1)NCCCOCC1CCCO1
InChIInChI=1S/C19H30F3N5O2/c1-23-18(26-10-4-11-28-14-16-5-2-12-29-16)25-9-3-8-24-17-7-6-15(13-27-17)19(20,21)22/h6-7,13,16H,2-5,8-12,14H2,1H3,(H,24,27)(H2,23,25,26)
InChIKeyDUWOILZWXWBBNH-UHFFFAOYSA-N
MW417.48 g/mol
LogP2.65
Rot. Bonds11

About 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine

2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine (PubChem CID 111409125) has the molecular formula C19H30F3N5O2 and a molecular weight of 417.48 g/mol. Its IUPAC name is 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine
PubChem CID111409125
Molecular FormulaC19H30F3N5O2
Molecular Weight417.48 g/mol
Exact Mass417.24
IUPAC Name2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine
SMILESC/N=C(/NCCCNc1ccc(C(F)(F)F)cn1)NCCCOCC1CCCO1
InChIInChI=1S/C19H30F3N5O2/c1-23-18(26-10-4-11-28-14-16-5-2-12-29-16)25-9-3-8-24-17-7-6-15(13-27-17)19(20,21)22/h6-7,13,16H,2-5,8-12,14H2,1H3,(H,24,27)(H2,23,25,26)
InChIKeyDUWOILZWXWBBNH-UHFFFAOYSA-N
XLogP2.65
TPSA79.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

1-(3-methoxypropyl)-2-methyl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide
CID 110974588
2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 111778932
2-methyl-1-[(3-methyl-2-pyridinyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111788852
2-methyl-1-[(3-methyl-2-pyridinyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111788851
5-bromo-N-[3-(oxolan-2-ylmethoxy)propyl]pyridin-2-amine
CID 71871276
1-[3-(4-methoxyphenoxy)propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407796
1-(2-cyclopropylethyl)-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111604535
1-benzyl-2-methyl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide
CID 110953159
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111276800
2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111407659
2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-pentylguanidine
CID 111129515
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407594

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine?
The IUPAC name of 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine (CID 111409125) is 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine.
What is the SMILES notation for 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine?
The canonical SMILES for 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine is C/N=C(/NCCCNc1ccc(C(F)(F)F)cn1)NCCCOCC1CCCO1.
What is the InChIKey of 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine?
The InChIKey is DUWOILZWXWBBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30F3N5O2/c1-23-18(26-10-4-11-28-14-16-5-2-12-29-16)25-9-3-8-24-17-7-6-15(13-27-17)19(20,21)22/h6-7,13,16H,2-5,8-12,14H2,1H3,(H,24,27)(H2,23,25,26).
What are the key properties of 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine?
2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine has a molecular weight of 417.48 g/mol, XLogP of 2.65, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine is sourced from PubChem (CID 111409125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).