3-amino-N'-[amino-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]amino]-4-hydroxybenzenecarboximidamide

C17H17F2N7O2 — CID 162722634

IUPAC3-amino-N'-[amino-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]amino]-4-hydroxybenzenecarboximidamide
SMILESN/C(=N\N(N)Cc1ccc(-c2nnc(C(F)F)o2)cc1)c1ccc(O)c(N)c1
InChIInChI=1S/C17H17F2N7O2/c18-14(19)17-24-23-16(28-17)10-3-1-9(2-4-10)8-26(22)25-15(21)11-5-6-13(27)12(20)7-11/h1-7,14,27H,8,20,22H2,(H2,21,25)
InChIKeyYNHQTENMRAQGOY-UHFFFAOYSA-N
MW389.37 g/mol
LogP1.96
Rot. Bonds6

About 3-amino-N'-[amino-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]amino]-4-hydroxybenzenecarboximidamide

3-amino-N'-[amino-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]amino]-4-hydroxybenzenecarboximidamide (PubChem CID 162722634) has the molecular formula C17H17F2N7O2 and a molecular weight of 389.37 g/mol. Its IUPAC name is 3-amino-N'-[amino-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]amino]-4-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name3-amino-N'-[amino-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]amino]-4-hydroxybenzenecarboximidamide
PubChem CID162722634
Molecular FormulaC17H17F2N7O2
Molecular Weight389.37 g/mol
Exact Mass389.14
IUPAC Name3-amino-N'-[amino-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]amino]-4-hydroxybenzenecarboximidamide
SMILESN/C(=N\N(N)Cc1ccc(-c2nnc(C(F)F)o2)cc1)c1ccc(O)c(N)c1
InChIInChI=1S/C17H17F2N7O2/c18-14(19)17-24-23-16(28-17)10-3-1-9(2-4-10)8-26(22)25-15(21)11-5-6-13(27)12(20)7-11/h1-7,14,27H,8,20,22H2,(H2,21,25)
InChIKeyYNHQTENMRAQGOY-UHFFFAOYSA-N
XLogP1.96
TPSA152.81 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N'-[amino-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]amino]-4-hydroxybenzenecarboximidamide?
The IUPAC name of 3-amino-N'-[amino-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]amino]-4-hydroxybenzenecarboximidamide (CID 162722634) is 3-amino-N'-[amino-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]amino]-4-hydroxybenzenecarboximidamide.
What is the SMILES notation for 3-amino-N'-[amino-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]amino]-4-hydroxybenzenecarboximidamide?
The canonical SMILES for 3-amino-N'-[amino-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]amino]-4-hydroxybenzenecarboximidamide is N/C(=N\N(N)Cc1ccc(-c2nnc(C(F)F)o2)cc1)c1ccc(O)c(N)c1.
What is the InChIKey of 3-amino-N'-[amino-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]amino]-4-hydroxybenzenecarboximidamide?
The InChIKey is YNHQTENMRAQGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N7O2/c18-14(19)17-24-23-16(28-17)10-3-1-9(2-4-10)8-26(22)25-15(21)11-5-6-13(27)12(20)7-11/h1-7,14,27H,8,20,22H2,(H2,21,25).
What are the key properties of 3-amino-N'-[amino-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]amino]-4-hydroxybenzenecarboximidamide?
3-amino-N'-[amino-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]amino]-4-hydroxybenzenecarboximidamide has a molecular weight of 389.37 g/mol, XLogP of 1.96, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N'-[amino-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]amino]-4-hydroxybenzenecarboximidamide is sourced from PubChem (CID 162722634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).