(4-fluorophenyl)-[[3-oxo-3-(2-phenylethylamino)propyl]amino]methanediolate

C18H19FN2O3-2 — CID 160663584

IUPAC(4-fluorophenyl)-[[3-oxo-3-(2-phenylethylamino)propyl]amino]methanediolate
SMILESO=C(CCNC([O-])([O-])c1ccc(F)cc1)NCCc1ccccc1
InChIInChI=1S/C18H19FN2O3/c19-16-8-6-15(7-9-16)18(23,24)21-13-11-17(22)20-12-10-14-4-2-1-3-5-14/h1-9,21H,10-13H2,(H,20,22)/q-2
InChIKeyRLZNDKYYIDPGAM-UHFFFAOYSA-N
MW330.36 g/mol
LogP-0.00
Rot. Bonds8

About (4-fluorophenyl)-[[3-oxo-3-(2-phenylethylamino)propyl]amino]methanediolate

(4-fluorophenyl)-[[3-oxo-3-(2-phenylethylamino)propyl]amino]methanediolate (PubChem CID 160663584) has the molecular formula C18H19FN2O3-2 and a molecular weight of 330.36 g/mol. Its IUPAC name is (4-fluorophenyl)-[[3-oxo-3-(2-phenylethylamino)propyl]amino]methanediolate.

Molecular Properties

Compound Name(4-fluorophenyl)-[[3-oxo-3-(2-phenylethylamino)propyl]amino]methanediolate
PubChem CID160663584
Molecular FormulaC18H19FN2O3-2
Molecular Weight330.36 g/mol
Exact Mass330.14
IUPAC Name(4-fluorophenyl)-[[3-oxo-3-(2-phenylethylamino)propyl]amino]methanediolate
SMILESO=C(CCNC([O-])([O-])c1ccc(F)cc1)NCCc1ccccc1
InChIInChI=1S/C18H19FN2O3/c19-16-8-6-15(7-9-16)18(23,24)21-13-11-17(22)20-12-10-14-4-2-1-3-5-14/h1-9,21H,10-13H2,(H,20,22)/q-2
InChIKeyRLZNDKYYIDPGAM-UHFFFAOYSA-N
XLogP-0.00
TPSA87.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 5-0.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Amino-[4-[2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]ethyl]phenyl]methanediolate
CID 59286470
3-amino-N-[3-[(4-fluorophenyl)methoxy]-2-phenylpropyl]propanamide
CID 67195313
4-[Benzyl-[(3-fluorophenyl)methoxy]amino]pyrrolidin-2-one
CID 88294940
3-[[(4-bromophenyl)-dihydroxymethyl]amino]-N-[(4-fluorophenyl)methyl]propanamide
CID 90126051
3-[[(4-fluorophenyl)-dihydroxymethyl]amino]-N-(2-phenylethyl)propanamide
CID 90126055
N,N'-bis[(4-fluorophenyl)methyl]propanediamide
CID 108946367
N,N'-dibenzyl-2-fluoropropanediamide
CID 154174652
(4-Bromophenyl)-[[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]amino]methanediolate
CID 158962444
benzyl N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methyl]carbamate
CID 172473864
benzyl N-[(2S)-3-amino-1-(benzylamino)-1-oxopropan-2-yl]carbamate
CID 24854322
benzyl N-[3-(benzylamino)-3-oxopropyl]carbamate
CID 100931141
Carbamic acid, [1-(4-fluorophenyl)-3-butenyl]-, phenylmethyl ester
CID 12143262

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[[3-oxo-3-(2-phenylethylamino)propyl]amino]methanediolate?
The IUPAC name of (4-fluorophenyl)-[[3-oxo-3-(2-phenylethylamino)propyl]amino]methanediolate (CID 160663584) is (4-fluorophenyl)-[[3-oxo-3-(2-phenylethylamino)propyl]amino]methanediolate.
What is the SMILES notation for (4-fluorophenyl)-[[3-oxo-3-(2-phenylethylamino)propyl]amino]methanediolate?
The canonical SMILES for (4-fluorophenyl)-[[3-oxo-3-(2-phenylethylamino)propyl]amino]methanediolate is O=C(CCNC([O-])([O-])c1ccc(F)cc1)NCCc1ccccc1.
What is the InChIKey of (4-fluorophenyl)-[[3-oxo-3-(2-phenylethylamino)propyl]amino]methanediolate?
The InChIKey is RLZNDKYYIDPGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O3/c19-16-8-6-15(7-9-16)18(23,24)21-13-11-17(22)20-12-10-14-4-2-1-3-5-14/h1-9,21H,10-13H2,(H,20,22)/q-2.
What are the key properties of (4-fluorophenyl)-[[3-oxo-3-(2-phenylethylamino)propyl]amino]methanediolate?
(4-fluorophenyl)-[[3-oxo-3-(2-phenylethylamino)propyl]amino]methanediolate has a molecular weight of 330.36 g/mol, XLogP of -0.00, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[[3-oxo-3-(2-phenylethylamino)propyl]amino]methanediolate is sourced from PubChem (CID 160663584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).