N-(2-amino-2-iminoethyl)-2-(3-fluorophenyl)butanediamide

C12H15FN4O2 — CID 91405251

IUPACN-(2-amino-2-iminoethyl)-2-(3-fluorophenyl)butanediamide
SMILES[H]/N=C(\N)CNC(=O)C(CC(N)=O)c1cccc(F)c1
InChIInChI=1S/C12H15FN4O2/c13-8-3-1-2-7(4-8)9(5-11(16)18)12(19)17-6-10(14)15/h1-4,9H,5-6H2,(H3,14,15)(H2,16,18)(H,17,19)
InChIKeyMZALWDKECLBYHE-UHFFFAOYSA-N
MW266.28 g/mol
LogP-0.16
Rot. Bonds6

About N-(2-amino-2-iminoethyl)-2-(3-fluorophenyl)butanediamide

N-(2-amino-2-iminoethyl)-2-(3-fluorophenyl)butanediamide (PubChem CID 91405251) has the molecular formula C12H15FN4O2 and a molecular weight of 266.28 g/mol. Its IUPAC name is N-(2-amino-2-iminoethyl)-2-(3-fluorophenyl)butanediamide.

Molecular Properties

Compound NameN-(2-amino-2-iminoethyl)-2-(3-fluorophenyl)butanediamide
PubChem CID91405251
Molecular FormulaC12H15FN4O2
Molecular Weight266.28 g/mol
Exact Mass266.12
IUPAC NameN-(2-amino-2-iminoethyl)-2-(3-fluorophenyl)butanediamide
SMILES[H]/N=C(\N)CNC(=O)C(CC(N)=O)c1cccc(F)c1
InChIInChI=1S/C12H15FN4O2/c13-8-3-1-2-7(4-8)9(5-11(16)18)12(19)17-6-10(14)15/h1-4,9H,5-6H2,(H3,14,15)(H2,16,18)(H,17,19)
InChIKeyMZALWDKECLBYHE-UHFFFAOYSA-N
XLogP-0.16
TPSA122.06 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.28
LogP ≤ 5-0.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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CID 9589181
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CID 10595892
N-(2-amino-2-oxoethyl)-2-(2-fluorophenyl)-2-methylpropanamide
CID 56784822
(3S)-3-(3-fluorophenyl)-N-[2-[(2-phenylacetyl)amino]ethyl]butanamide
CID 97560172
trans-(1S,2S)-2-(2,4-difluorophenyl)-N-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]cyclopropane-1-carboxamide
CID 164634984
N-(2-aminoethyl)-2-(4-fluorophenyl)acetamide
CID 10821715
N-(2-aminoethyl)-2-(3,4-difluorophenyl)acetamide
CID 18727074
2-(4-fluorophenyl)-N-[2-(methylamino)-2-oxoethyl]acetamide
CID 32895246
N-butan-2-yl-2-(4-fluorophenyl)butanediamide
CID 54760765
N,N'-bis(2-amino-2-iminoethyl)-2,3-bis(3-fluorophenyl)butanediamide
CID 67099080
3-(4-Fluorophenyl)pyrrolidin-2-one
CID 67357724
(2S)-N-ethyl-2-(4-fluorophenyl)pent-4-enamide
CID 68978786

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-iminoethyl)-2-(3-fluorophenyl)butanediamide?
The IUPAC name of N-(2-amino-2-iminoethyl)-2-(3-fluorophenyl)butanediamide (CID 91405251) is N-(2-amino-2-iminoethyl)-2-(3-fluorophenyl)butanediamide.
What is the SMILES notation for N-(2-amino-2-iminoethyl)-2-(3-fluorophenyl)butanediamide?
The canonical SMILES for N-(2-amino-2-iminoethyl)-2-(3-fluorophenyl)butanediamide is [H]/N=C(\N)CNC(=O)C(CC(N)=O)c1cccc(F)c1.
What is the InChIKey of N-(2-amino-2-iminoethyl)-2-(3-fluorophenyl)butanediamide?
The InChIKey is MZALWDKECLBYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4O2/c13-8-3-1-2-7(4-8)9(5-11(16)18)12(19)17-6-10(14)15/h1-4,9H,5-6H2,(H3,14,15)(H2,16,18)(H,17,19).
What are the key properties of N-(2-amino-2-iminoethyl)-2-(3-fluorophenyl)butanediamide?
N-(2-amino-2-iminoethyl)-2-(3-fluorophenyl)butanediamide has a molecular weight of 266.28 g/mol, XLogP of -0.16, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-iminoethyl)-2-(3-fluorophenyl)butanediamide is sourced from PubChem (CID 91405251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).