N-[2-(3-carbamimidoylphenoxy)ethyl]-N-[4-(diethylamino)phenyl]-2,2,2-trifluoroacetamide

C21H25F3N4O2 — CID 87591333

IUPACN-[2-(3-carbamimidoylphenoxy)ethyl]-N-[4-(diethylamino)phenyl]-2,2,2-trifluoroacetamide
SMILES[H]/N=C(\N)c1cccc(OCCN(C(=O)C(F)(F)F)c2ccc(N(CC)CC)cc2)c1
InChIInChI=1S/C21H25F3N4O2/c1-3-27(4-2)16-8-10-17(11-9-16)28(20(29)21(22,23)24)12-13-30-18-7-5-6-15(14-18)19(25)26/h5-11,14H,3-4,12-13H2,1-2H3,(H3,25,26)
InChIKeyWYLPZOXTDSYDFL-UHFFFAOYSA-N
MW422.45 g/mol
LogP3.79
Rot. Bonds9

About N-[2-(3-carbamimidoylphenoxy)ethyl]-N-[4-(diethylamino)phenyl]-2,2,2-trifluoroacetamide

N-[2-(3-carbamimidoylphenoxy)ethyl]-N-[4-(diethylamino)phenyl]-2,2,2-trifluoroacetamide (PubChem CID 87591333) has the molecular formula C21H25F3N4O2 and a molecular weight of 422.45 g/mol. Its IUPAC name is N-[2-(3-carbamimidoylphenoxy)ethyl]-N-[4-(diethylamino)phenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-(3-carbamimidoylphenoxy)ethyl]-N-[4-(diethylamino)phenyl]-2,2,2-trifluoroacetamide
PubChem CID87591333
Molecular FormulaC21H25F3N4O2
Molecular Weight422.45 g/mol
Exact Mass422.19
IUPAC NameN-[2-(3-carbamimidoylphenoxy)ethyl]-N-[4-(diethylamino)phenyl]-2,2,2-trifluoroacetamide
SMILES[H]/N=C(\N)c1cccc(OCCN(C(=O)C(F)(F)F)c2ccc(N(CC)CC)cc2)c1
InChIInChI=1S/C21H25F3N4O2/c1-3-27(4-2)16-8-10-17(11-9-16)28(20(29)21(22,23)24)12-13-30-18-7-5-6-15(14-18)19(25)26/h5-11,14H,3-4,12-13H2,1-2H3,(H3,25,26)
InChIKeyWYLPZOXTDSYDFL-UHFFFAOYSA-N
XLogP3.79
TPSA82.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-carbamimidoylphenoxy)ethyl]-N-[4-(diethylamino)phenyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-(3-carbamimidoylphenoxy)ethyl]-N-[4-(diethylamino)phenyl]-2,2,2-trifluoroacetamide (CID 87591333) is N-[2-(3-carbamimidoylphenoxy)ethyl]-N-[4-(diethylamino)phenyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-(3-carbamimidoylphenoxy)ethyl]-N-[4-(diethylamino)phenyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-(3-carbamimidoylphenoxy)ethyl]-N-[4-(diethylamino)phenyl]-2,2,2-trifluoroacetamide is [H]/N=C(\N)c1cccc(OCCN(C(=O)C(F)(F)F)c2ccc(N(CC)CC)cc2)c1.
What is the InChIKey of N-[2-(3-carbamimidoylphenoxy)ethyl]-N-[4-(diethylamino)phenyl]-2,2,2-trifluoroacetamide?
The InChIKey is WYLPZOXTDSYDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O2/c1-3-27(4-2)16-8-10-17(11-9-16)28(20(29)21(22,23)24)12-13-30-18-7-5-6-15(14-18)19(25)26/h5-11,14H,3-4,12-13H2,1-2H3,(H3,25,26).
What are the key properties of N-[2-(3-carbamimidoylphenoxy)ethyl]-N-[4-(diethylamino)phenyl]-2,2,2-trifluoroacetamide?
N-[2-(3-carbamimidoylphenoxy)ethyl]-N-[4-(diethylamino)phenyl]-2,2,2-trifluoroacetamide has a molecular weight of 422.45 g/mol, XLogP of 3.79, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-carbamimidoylphenoxy)ethyl]-N-[4-(diethylamino)phenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 87591333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).