1-(2-cycloheptyloxyethyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine

C19H29F3N4O2 — CID 111576289

IUPAC1-(2-cycloheptyloxyethyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
SMILESC/N=C(/NCCOC1CCCCCC1)NCc1ccnc(OCC(F)(F)F)c1
InChIInChI=1S/C19H29F3N4O2/c1-23-18(25-10-11-27-16-6-4-2-3-5-7-16)26-13-15-8-9-24-17(12-15)28-14-19(20,21)22/h8-9,12,16H,2-7,10-11,13-14H2,1H3,(H2,23,25,26)
InChIKeyWYAZFQKDSAIYCE-UHFFFAOYSA-N
MW402.46 g/mol
LogP3.43
Rot. Bonds8

About 1-(2-cycloheptyloxyethyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine

1-(2-cycloheptyloxyethyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine (PubChem CID 111576289) has the molecular formula C19H29F3N4O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 1-(2-cycloheptyloxyethyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-(2-cycloheptyloxyethyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
PubChem CID111576289
Molecular FormulaC19H29F3N4O2
Molecular Weight402.46 g/mol
Exact Mass402.22
IUPAC Name1-(2-cycloheptyloxyethyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
SMILESC/N=C(/NCCOC1CCCCCC1)NCc1ccnc(OCC(F)(F)F)c1
InChIInChI=1S/C19H29F3N4O2/c1-23-18(25-10-11-27-16-6-4-2-3-5-7-16)26-13-15-8-9-24-17(12-15)28-14-19(20,21)22/h8-9,12,16H,2-7,10-11,13-14H2,1H3,(H2,23,25,26)
InChIKeyWYAZFQKDSAIYCE-UHFFFAOYSA-N
XLogP3.43
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-cyclohexyloxypropyl)-3-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-2-methylguanidine
CID 111768355
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
CID 111693502
1-(3-methoxypropyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
CID 110973217
1-(2-cycloheptyloxyethyl)-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111575715
1-[(2-cyclopentyloxy-4-pyridinyl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111895593
1-[(4-chlorophenyl)methyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111131707
tert-butyl N-[2-[[N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885332
1-[(2-cyclopentyloxy-4-pyridinyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110977016
1-[(2-cyclopentyloxy-4-pyridinyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110973205
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
CID 111399533
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
CID 111340007
N-tert-butyl-2-[[N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]carbamimidoyl]amino]acetamide
CID 111384517

Frequently Asked Questions

What is the IUPAC name of 1-(2-cycloheptyloxyethyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine?
The IUPAC name of 1-(2-cycloheptyloxyethyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine (CID 111576289) is 1-(2-cycloheptyloxyethyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-(2-cycloheptyloxyethyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-(2-cycloheptyloxyethyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine is C/N=C(/NCCOC1CCCCCC1)NCc1ccnc(OCC(F)(F)F)c1.
What is the InChIKey of 1-(2-cycloheptyloxyethyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine?
The InChIKey is WYAZFQKDSAIYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3N4O2/c1-23-18(25-10-11-27-16-6-4-2-3-5-7-16)26-13-15-8-9-24-17(12-15)28-14-19(20,21)22/h8-9,12,16H,2-7,10-11,13-14H2,1H3,(H2,23,25,26).
What are the key properties of 1-(2-cycloheptyloxyethyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine?
1-(2-cycloheptyloxyethyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine has a molecular weight of 402.46 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cycloheptyloxyethyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111576289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).