N,N'-bis(2-amino-2-iminoethyl)-2,3-bis(3-fluorophenyl)butanediamide

C20H22F2N6O2 — CID 67099080

IUPACN,N'-bis(2-amino-2-iminoethyl)-2,3-bis(3-fluorophenyl)butanediamide
SMILES[H]/N=C(\N)CNC(=O)C(c1cccc(F)c1)C(C(=O)NC/C(N)=N/[H])c1cccc(F)c1
InChIInChI=1S/C20H22F2N6O2/c21-13-5-1-3-11(7-13)17(19(29)27-9-15(23)24)18(20(30)28-10-16(25)26)12-4-2-6-14(22)8-12/h1-8,17-18H,9-10H2,(H3,23,24)(H3,25,26)(H,27,29)(H,28,30)
InChIKeyVOOMVVQJZYSAGK-UHFFFAOYSA-N
MW416.43 g/mol
LogP0.94
Rot. Bonds9

About N,N'-bis(2-amino-2-iminoethyl)-2,3-bis(3-fluorophenyl)butanediamide

N,N'-bis(2-amino-2-iminoethyl)-2,3-bis(3-fluorophenyl)butanediamide (PubChem CID 67099080) has the molecular formula C20H22F2N6O2 and a molecular weight of 416.43 g/mol. Its IUPAC name is N,N'-bis(2-amino-2-iminoethyl)-2,3-bis(3-fluorophenyl)butanediamide.

Molecular Properties

Compound NameN,N'-bis(2-amino-2-iminoethyl)-2,3-bis(3-fluorophenyl)butanediamide
PubChem CID67099080
Molecular FormulaC20H22F2N6O2
Molecular Weight416.43 g/mol
Exact Mass416.18
IUPAC NameN,N'-bis(2-amino-2-iminoethyl)-2,3-bis(3-fluorophenyl)butanediamide
SMILES[H]/N=C(\N)CNC(=O)C(c1cccc(F)c1)C(C(=O)NC/C(N)=N/[H])c1cccc(F)c1
InChIInChI=1S/C20H22F2N6O2/c21-13-5-1-3-11(7-13)17(19(29)27-9-15(23)24)18(20(30)28-10-16(25)26)12-4-2-6-14(22)8-12/h1-8,17-18H,9-10H2,(H3,23,24)(H3,25,26)(H,27,29)(H,28,30)
InChIKeyVOOMVVQJZYSAGK-UHFFFAOYSA-N
XLogP0.94
TPSA157.94 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.43
LogP ≤ 50.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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,N'-bis(2-amino-2-iminoethyl)-2,3-bis(3-fluorophenyl)butanediamide?
The IUPAC name of N,N'-bis(2-amino-2-iminoethyl)-2,3-bis(3-fluorophenyl)butanediamide (CID 67099080) is N,N'-bis(2-amino-2-iminoethyl)-2,3-bis(3-fluorophenyl)butanediamide.
What is the SMILES notation for N,N'-bis(2-amino-2-iminoethyl)-2,3-bis(3-fluorophenyl)butanediamide?
The canonical SMILES for N,N'-bis(2-amino-2-iminoethyl)-2,3-bis(3-fluorophenyl)butanediamide is [H]/N=C(\N)CNC(=O)C(c1cccc(F)c1)C(C(=O)NC/C(N)=N/[H])c1cccc(F)c1.
What is the InChIKey of N,N'-bis(2-amino-2-iminoethyl)-2,3-bis(3-fluorophenyl)butanediamide?
The InChIKey is VOOMVVQJZYSAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N6O2/c21-13-5-1-3-11(7-13)17(19(29)27-9-15(23)24)18(20(30)28-10-16(25)26)12-4-2-6-14(22)8-12/h1-8,17-18H,9-10H2,(H3,23,24)(H3,25,26)(H,27,29)(H,28,30).
What are the key properties of N,N'-bis(2-amino-2-iminoethyl)-2,3-bis(3-fluorophenyl)butanediamide?
N,N'-bis(2-amino-2-iminoethyl)-2,3-bis(3-fluorophenyl)butanediamide has a molecular weight of 416.43 g/mol, XLogP of 0.94, 9 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(2-amino-2-iminoethyl)-2,3-bis(3-fluorophenyl)butanediamide is sourced from PubChem (CID 67099080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).