1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine

C22H37F3N4O2 — CID 110997573

IUPAC1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OCC(F)(F)F)c(OC)c1)NC(C)CCCN(CC)CC
InChIInChI=1S/C22H37F3N4O2/c1-6-26-21(28-17(4)10-9-13-29(7-2)8-3)27-15-18-11-12-19(20(14-18)30-5)31-16-22(23,24)25/h11-12,14,17H,6-10,13,15-16H2,1-5H3,(H2,26,27,28)
InChIKeyABZVHLOJIWLRBQ-UHFFFAOYSA-N
MW446.56 g/mol
LogP4.20
Rot. Bonds13

About 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine

1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine (PubChem CID 110997573) has the molecular formula C22H37F3N4O2 and a molecular weight of 446.56 g/mol. Its IUPAC name is 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
PubChem CID110997573
Molecular FormulaC22H37F3N4O2
Molecular Weight446.56 g/mol
Exact Mass446.29
IUPAC Name1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OCC(F)(F)F)c(OC)c1)NC(C)CCCN(CC)CC
InChIInChI=1S/C22H37F3N4O2/c1-6-26-21(28-17(4)10-9-13-29(7-2)8-3)27-15-18-11-12-19(20(14-18)30-5)31-16-22(23,24)25/h11-12,14,17H,6-10,13,15-16H2,1-5H3,(H2,26,27,28)
InChIKeyABZVHLOJIWLRBQ-UHFFFAOYSA-N
XLogP4.20
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine;hydroiodide
CID 110999352
1-ethyl-3-(1-methoxypropan-2-yl)-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111234234
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 110997568
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]guanidine;hydroiodide
CID 110997720
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 110998997
1-butyl-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111151812
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine
CID 111779751
1-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111400468
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine
CID 110997823
1-(cyclopropylmethyl)-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111870334
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 110999054
1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111713258

Frequently Asked Questions

What is the IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine (CID 110997573) is 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(OCC(F)(F)F)c(OC)c1)NC(C)CCCN(CC)CC.
What is the InChIKey of 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The InChIKey is ABZVHLOJIWLRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37F3N4O2/c1-6-26-21(28-17(4)10-9-13-29(7-2)8-3)27-15-18-11-12-19(20(14-18)30-5)31-16-22(23,24)25/h11-12,14,17H,6-10,13,15-16H2,1-5H3,(H2,26,27,28).
What are the key properties of 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine has a molecular weight of 446.56 g/mol, XLogP of 4.20, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 110997573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).