1-(3-morpholin-4-ylpropyl)-2-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]guanidine

C19H29F3N4O2 — CID 111097719

IUPAC1-(3-morpholin-4-ylpropyl)-2-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCC(C)Oc1ccc(C/N=C(\N)NCCCN2CCOCC2)c(C(F)(F)F)c1
InChIInChI=1S/C19H29F3N4O2/c1-14(2)28-16-5-4-15(17(12-16)19(20,21)22)13-25-18(23)24-6-3-7-26-8-10-27-11-9-26/h4-5,12,14H,3,6-11,13H2,1-2H3,(H3,23,24,25)
InChIKeyDGGSLIPUOPCKQZ-UHFFFAOYSA-N
MW402.46 g/mol
LogP2.62
Rot. Bonds8

About 1-(3-morpholin-4-ylpropyl)-2-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]guanidine

1-(3-morpholin-4-ylpropyl)-2-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 111097719) has the molecular formula C19H29F3N4O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 1-(3-morpholin-4-ylpropyl)-2-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(3-morpholin-4-ylpropyl)-2-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID111097719
Molecular FormulaC19H29F3N4O2
Molecular Weight402.46 g/mol
Exact Mass402.22
IUPAC Name1-(3-morpholin-4-ylpropyl)-2-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCC(C)Oc1ccc(C/N=C(\N)NCCCN2CCOCC2)c(C(F)(F)F)c1
InChIInChI=1S/C19H29F3N4O2/c1-14(2)28-16-5-4-15(17(12-16)19(20,21)22)13-25-18(23)24-6-3-7-26-8-10-27-11-9-26/h4-5,12,14H,3,6-11,13H2,1-2H3,(H3,23,24,25)
InChIKeyDGGSLIPUOPCKQZ-UHFFFAOYSA-N
XLogP2.62
TPSA72.11 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 ≤ 52.62
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-butyl-2-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111097702
1-(3-morpholin-4-ylpropyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111040863
1-(3-methylbutyl)-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine
CID 111069706
1-(3-ethoxypropyl)-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111069733
2-[2-(4-methoxyphenoxy)propyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111801288
2-[[2-(2-methylpropoxy)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111074543
2-[(3-fluoro-4-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111037730
1-(3-morpholin-4-ylpropyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111039001
2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1-propylguanidine;hydroiodide
CID 111069713
2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111098935
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111051758
1-(3-morpholin-4-ylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
CID 111050198

Frequently Asked Questions

What is the IUPAC name of 1-(3-morpholin-4-ylpropyl)-2-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-(3-morpholin-4-ylpropyl)-2-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]guanidine (CID 111097719) is 1-(3-morpholin-4-ylpropyl)-2-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(3-morpholin-4-ylpropyl)-2-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-(3-morpholin-4-ylpropyl)-2-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]guanidine is CC(C)Oc1ccc(C/N=C(\N)NCCCN2CCOCC2)c(C(F)(F)F)c1.
What is the InChIKey of 1-(3-morpholin-4-ylpropyl)-2-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is DGGSLIPUOPCKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3N4O2/c1-14(2)28-16-5-4-15(17(12-16)19(20,21)22)13-25-18(23)24-6-3-7-26-8-10-27-11-9-26/h4-5,12,14H,3,6-11,13H2,1-2H3,(H3,23,24,25).
What are the key properties of 1-(3-morpholin-4-ylpropyl)-2-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]guanidine?
1-(3-morpholin-4-ylpropyl)-2-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 402.46 g/mol, XLogP of 2.62, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-morpholin-4-ylpropyl)-2-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111097719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).