N'-[amino(pyridin-2-ylmethyl)amino]-2-[4-(trifluoromethoxy)anilino]benzenecarboximidamide

C20H19F3N6O — CID 142468367

IUPACN'-[amino(pyridin-2-ylmethyl)amino]-2-[4-(trifluoromethoxy)anilino]benzenecarboximidamide
SMILESN/C(=N\N(N)Cc1ccccn1)c1ccccc1Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H19F3N6O/c21-20(22,23)30-16-10-8-14(9-11-16)27-18-7-2-1-6-17(18)19(24)28-29(25)13-15-5-3-4-12-26-15/h1-12,27H,13,25H2,(H2,24,28)
InChIKeyCNYYORXJTTXTAZ-UHFFFAOYSA-N
MW416.41 g/mol
LogP3.72
Rot. Bonds7

About N'-[amino(pyridin-2-ylmethyl)amino]-2-[4-(trifluoromethoxy)anilino]benzenecarboximidamide

N'-[amino(pyridin-2-ylmethyl)amino]-2-[4-(trifluoromethoxy)anilino]benzenecarboximidamide (PubChem CID 142468367) has the molecular formula C20H19F3N6O and a molecular weight of 416.41 g/mol. Its IUPAC name is N'-[amino(pyridin-2-ylmethyl)amino]-2-[4-(trifluoromethoxy)anilino]benzenecarboximidamide.

Molecular Properties

Compound NameN'-[amino(pyridin-2-ylmethyl)amino]-2-[4-(trifluoromethoxy)anilino]benzenecarboximidamide
PubChem CID142468367
Molecular FormulaC20H19F3N6O
Molecular Weight416.41 g/mol
Exact Mass416.16
IUPAC NameN'-[amino(pyridin-2-ylmethyl)amino]-2-[4-(trifluoromethoxy)anilino]benzenecarboximidamide
SMILESN/C(=N\N(N)Cc1ccccn1)c1ccccc1Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H19F3N6O/c21-20(22,23)30-16-10-8-14(9-11-16)27-18-7-2-1-6-17(18)19(24)28-29(25)13-15-5-3-4-12-26-15/h1-12,27H,13,25H2,(H2,24,28)
InChIKeyCNYYORXJTTXTAZ-UHFFFAOYSA-N
XLogP3.72
TPSA101.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.41
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

N'-[amino(pyridin-2-yl)amino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide
CID 142467978
2-[amino-[(Z)-[amino-[2-[4-(trifluoromethyl)anilino]phenyl]methylidene]amino]amino]-N-hydroxyacetamide
CID 142468084
2-[4-(trifluoromethoxy)anilino]pyridine-3-carbothioamide
CID 28514655
2-[bis(pyridin-2-ylmethyl)amino]ethyl 2-[3-(trifluoromethyl)anilino]benzoate
CID 42642090
2-[amino-[(Z)-[amino-[2-[4-(trifluoromethyl)anilino]phenyl]methylidene]amino]amino]-N-methylacetamide
CID 142468369
2-[amino-[(Z)-[amino-[2-[4-(trifluoromethyl)anilino]phenyl]methylidene]amino]amino]-N-hydroxyacetamide;ethane;propane
CID 142468083
6-N-(2-pyridin-2-ylethyl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
CID 117091899
N-(pyridin-2-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]ethanamine
CID 43195719
N-[2-(diethylamino)ethyl]-2-[4-(trifluoromethoxy)anilino]benzamide
CID 58173013
2-(2-bromoanilino)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 23632906
N-(2-chlorophenyl)-2-[4-(trifluoromethoxy)anilino]pyridine-3-carboxamide
CID 23632659
N-methyl-2-pyridin-2-yl-1-[4-(trifluoromethoxy)phenyl]ethanamine
CID 116628886

Frequently Asked Questions

What is the IUPAC name of N'-[amino(pyridin-2-ylmethyl)amino]-2-[4-(trifluoromethoxy)anilino]benzenecarboximidamide?
The IUPAC name of N'-[amino(pyridin-2-ylmethyl)amino]-2-[4-(trifluoromethoxy)anilino]benzenecarboximidamide (CID 142468367) is N'-[amino(pyridin-2-ylmethyl)amino]-2-[4-(trifluoromethoxy)anilino]benzenecarboximidamide.
What is the SMILES notation for N'-[amino(pyridin-2-ylmethyl)amino]-2-[4-(trifluoromethoxy)anilino]benzenecarboximidamide?
The canonical SMILES for N'-[amino(pyridin-2-ylmethyl)amino]-2-[4-(trifluoromethoxy)anilino]benzenecarboximidamide is N/C(=N\N(N)Cc1ccccn1)c1ccccc1Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N'-[amino(pyridin-2-ylmethyl)amino]-2-[4-(trifluoromethoxy)anilino]benzenecarboximidamide?
The InChIKey is CNYYORXJTTXTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N6O/c21-20(22,23)30-16-10-8-14(9-11-16)27-18-7-2-1-6-17(18)19(24)28-29(25)13-15-5-3-4-12-26-15/h1-12,27H,13,25H2,(H2,24,28).
What are the key properties of N'-[amino(pyridin-2-ylmethyl)amino]-2-[4-(trifluoromethoxy)anilino]benzenecarboximidamide?
N'-[amino(pyridin-2-ylmethyl)amino]-2-[4-(trifluoromethoxy)anilino]benzenecarboximidamide has a molecular weight of 416.41 g/mol, XLogP of 3.72, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[amino(pyridin-2-ylmethyl)amino]-2-[4-(trifluoromethoxy)anilino]benzenecarboximidamide is sourced from PubChem (CID 142468367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).