N'-[amino(2-hydroxyethyl)amino]-2-[[(3E,5E)-5-(trifluoromethoxy)hepta-1,3,5-trien-4-yl]amino]benzenecarboximidamide

C17H22F3N5O2 — CID 142468092

IUPACN'-[amino(2-hydroxyethyl)amino]-2-[[(3E,5E)-5-(trifluoromethoxy)hepta-1,3,5-trien-4-yl]amino]benzenecarboximidamide
SMILESC=C/C=C(Nc1ccccc1/C(N)=N/N(N)CCO)\C(=C/C)OC(F)(F)F
InChIInChI=1S/C17H22F3N5O2/c1-3-7-14(15(4-2)27-17(18,19)20)23-13-9-6-5-8-12(13)16(21)24-25(22)10-11-26/h3-9,23,26H,1,10-11,22H2,2H3,(H2,21,24)/b14-7+,15-4+
InChIKeyHIOTXAQLYFGGOA-ATVLPQEZSA-N
MW385.39 g/mol
LogP2.40
Rot. Bonds9

About N'-[amino(2-hydroxyethyl)amino]-2-[[(3E,5E)-5-(trifluoromethoxy)hepta-1,3,5-trien-4-yl]amino]benzenecarboximidamide

N'-[amino(2-hydroxyethyl)amino]-2-[[(3E,5E)-5-(trifluoromethoxy)hepta-1,3,5-trien-4-yl]amino]benzenecarboximidamide (PubChem CID 142468092) has the molecular formula C17H22F3N5O2 and a molecular weight of 385.39 g/mol. Its IUPAC name is N'-[amino(2-hydroxyethyl)amino]-2-[[(3E,5E)-5-(trifluoromethoxy)hepta-1,3,5-trien-4-yl]amino]benzenecarboximidamide.

Molecular Properties

Compound NameN'-[amino(2-hydroxyethyl)amino]-2-[[(3E,5E)-5-(trifluoromethoxy)hepta-1,3,5-trien-4-yl]amino]benzenecarboximidamide
PubChem CID142468092
Molecular FormulaC17H22F3N5O2
Molecular Weight385.39 g/mol
Exact Mass385.17
IUPAC NameN'-[amino(2-hydroxyethyl)amino]-2-[[(3E,5E)-5-(trifluoromethoxy)hepta-1,3,5-trien-4-yl]amino]benzenecarboximidamide
SMILESC=C/C=C(Nc1ccccc1/C(N)=N/N(N)CCO)\C(=C/C)OC(F)(F)F
InChIInChI=1S/C17H22F3N5O2/c1-3-7-14(15(4-2)27-17(18,19)20)23-13-9-6-5-8-12(13)16(21)24-25(22)10-11-26/h3-9,23,26H,1,10-11,22H2,2H3,(H2,21,24)/b14-7+,15-4+
InChIKeyHIOTXAQLYFGGOA-ATVLPQEZSA-N
XLogP2.40
TPSA109.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[amino(2-hydroxyethyl)amino]-2-[[(3E,5E)-5-(trifluoromethoxy)hepta-1,3,5-trien-4-yl]amino]benzenecarboximidamide?
The IUPAC name of N'-[amino(2-hydroxyethyl)amino]-2-[[(3E,5E)-5-(trifluoromethoxy)hepta-1,3,5-trien-4-yl]amino]benzenecarboximidamide (CID 142468092) is N'-[amino(2-hydroxyethyl)amino]-2-[[(3E,5E)-5-(trifluoromethoxy)hepta-1,3,5-trien-4-yl]amino]benzenecarboximidamide.
What is the SMILES notation for N'-[amino(2-hydroxyethyl)amino]-2-[[(3E,5E)-5-(trifluoromethoxy)hepta-1,3,5-trien-4-yl]amino]benzenecarboximidamide?
The canonical SMILES for N'-[amino(2-hydroxyethyl)amino]-2-[[(3E,5E)-5-(trifluoromethoxy)hepta-1,3,5-trien-4-yl]amino]benzenecarboximidamide is C=C/C=C(Nc1ccccc1/C(N)=N/N(N)CCO)\C(=C/C)OC(F)(F)F.
What is the InChIKey of N'-[amino(2-hydroxyethyl)amino]-2-[[(3E,5E)-5-(trifluoromethoxy)hepta-1,3,5-trien-4-yl]amino]benzenecarboximidamide?
The InChIKey is HIOTXAQLYFGGOA-ATVLPQEZSA-N. The full InChI is InChI=1S/C17H22F3N5O2/c1-3-7-14(15(4-2)27-17(18,19)20)23-13-9-6-5-8-12(13)16(21)24-25(22)10-11-26/h3-9,23,26H,1,10-11,22H2,2H3,(H2,21,24)/b14-7+,15-4+.
What are the key properties of N'-[amino(2-hydroxyethyl)amino]-2-[[(3E,5E)-5-(trifluoromethoxy)hepta-1,3,5-trien-4-yl]amino]benzenecarboximidamide?
N'-[amino(2-hydroxyethyl)amino]-2-[[(3E,5E)-5-(trifluoromethoxy)hepta-1,3,5-trien-4-yl]amino]benzenecarboximidamide has a molecular weight of 385.39 g/mol, XLogP of 2.40, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[amino(2-hydroxyethyl)amino]-2-[[(3E,5E)-5-(trifluoromethoxy)hepta-1,3,5-trien-4-yl]amino]benzenecarboximidamide is sourced from PubChem (CID 142468092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).