N'-[amino(2-hydroxyethyl)amino]-5-ethyl-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide

C18H22F3N5O — CID 142468007

IUPACN'-[amino(2-hydroxyethyl)amino]-5-ethyl-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide
SMILESCCc1ccc(Nc2ccc(C(F)(F)F)cc2)c(/C(N)=N/N(N)CCO)c1
InChIInChI=1S/C18H22F3N5O/c1-2-12-3-8-16(15(11-12)17(22)25-26(23)9-10-27)24-14-6-4-13(5-7-14)18(19,20)21/h3-8,11,24,27H,2,9-10,23H2,1H3,(H2,22,25)
InChIKeySHONXCAQNYGNRN-UHFFFAOYSA-N
MW381.40 g/mol
LogP2.80
Rot. Bonds7

About N'-[amino(2-hydroxyethyl)amino]-5-ethyl-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide

N'-[amino(2-hydroxyethyl)amino]-5-ethyl-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide (PubChem CID 142468007) has the molecular formula C18H22F3N5O and a molecular weight of 381.40 g/mol. Its IUPAC name is N'-[amino(2-hydroxyethyl)amino]-5-ethyl-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide.

Molecular Properties

Compound NameN'-[amino(2-hydroxyethyl)amino]-5-ethyl-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide
PubChem CID142468007
Molecular FormulaC18H22F3N5O
Molecular Weight381.40 g/mol
Exact Mass381.18
IUPAC NameN'-[amino(2-hydroxyethyl)amino]-5-ethyl-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide
SMILESCCc1ccc(Nc2ccc(C(F)(F)F)cc2)c(/C(N)=N/N(N)CCO)c1
InChIInChI=1S/C18H22F3N5O/c1-2-12-3-8-16(15(11-12)17(22)25-26(23)9-10-27)24-14-6-4-13(5-7-14)18(19,20)21/h3-8,11,24,27H,2,9-10,23H2,1H3,(H2,22,25)
InChIKeySHONXCAQNYGNRN-UHFFFAOYSA-N
XLogP2.80
TPSA99.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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(2-hydroxyethyl)amino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide;thietane
CID 142468067
N'-[amino-[2-(trifluoromethoxy)ethyl]amino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide
CID 142468180
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
2-[amino-[(Z)-[amino-[2-[4-(trifluoromethyl)anilino]phenyl]methylidene]amino]amino]-N-hydroxyacetamide
CID 142468084
ethyl N-[2-[2-[2-[[3-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-4-[4-(trifluoromethyl)anilino]benzoyl]amino]ethoxy]ethoxy]ethyl]carbamate
CID 167210588
N'-[amino(2-hydroxyethyl)amino]-2-(3-heptylanilino)benzenecarboximidamide
CID 142468274
N'-[amino(2-hydroxyethyl)amino]-2-(2,5-difluoroanilino)benzenecarboximidamide
CID 142468164
N'-[amino-(2-cyclopropyl-2-oxoethyl)amino]-2-(4-ethylanilino)benzenecarboximidamide
CID 142468317
N'-[amino(pyridin-2-yl)amino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide
CID 142467978
N'-[(1-acetyl-3-hydroxypiperidin-3-yl)methyl-aminoamino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide
CID 142468277
2-[pentan-3-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethanol
CID 62013930

Frequently Asked Questions

What is the IUPAC name of N'-[amino(2-hydroxyethyl)amino]-5-ethyl-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide?
The IUPAC name of N'-[amino(2-hydroxyethyl)amino]-5-ethyl-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide (CID 142468007) is N'-[amino(2-hydroxyethyl)amino]-5-ethyl-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide.
What is the SMILES notation for N'-[amino(2-hydroxyethyl)amino]-5-ethyl-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide?
The canonical SMILES for N'-[amino(2-hydroxyethyl)amino]-5-ethyl-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide is CCc1ccc(Nc2ccc(C(F)(F)F)cc2)c(/C(N)=N/N(N)CCO)c1.
What is the InChIKey of N'-[amino(2-hydroxyethyl)amino]-5-ethyl-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide?
The InChIKey is SHONXCAQNYGNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N5O/c1-2-12-3-8-16(15(11-12)17(22)25-26(23)9-10-27)24-14-6-4-13(5-7-14)18(19,20)21/h3-8,11,24,27H,2,9-10,23H2,1H3,(H2,22,25).
What are the key properties of N'-[amino(2-hydroxyethyl)amino]-5-ethyl-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide?
N'-[amino(2-hydroxyethyl)amino]-5-ethyl-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide has a molecular weight of 381.40 g/mol, XLogP of 2.80, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[amino(2-hydroxyethyl)amino]-5-ethyl-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide is sourced from PubChem (CID 142468007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).