N-[1-amino-4-(4-chlorophenyl)-3-[(4-fluorophenyl)carbamoylamino]butylidene]-2-hydroxyacetamide

C19H20ClFN4O3 — CID 135238869

IUPACN-[1-amino-4-(4-chlorophenyl)-3-[(4-fluorophenyl)carbamoylamino]butylidene]-2-hydroxyacetamide
SMILESN/C(CC(Cc1ccc(Cl)cc1)NC(=O)Nc1ccc(F)cc1)=N\C(=O)CO
InChIInChI=1S/C19H20ClFN4O3/c20-13-3-1-12(2-4-13)9-16(10-17(22)25-18(27)11-26)24-19(28)23-15-7-5-14(21)6-8-15/h1-8,16,26H,9-11H2,(H2,22,25,27)(H2,23,24,28)
InChIKeyTXMITXGSIAKAKS-UHFFFAOYSA-N
MW406.85 g/mol
LogP2.48
Rot. Bonds7

About N-[1-amino-4-(4-chlorophenyl)-3-[(4-fluorophenyl)carbamoylamino]butylidene]-2-hydroxyacetamide

N-[1-amino-4-(4-chlorophenyl)-3-[(4-fluorophenyl)carbamoylamino]butylidene]-2-hydroxyacetamide (PubChem CID 135238869) has the molecular formula C19H20ClFN4O3 and a molecular weight of 406.85 g/mol. Its IUPAC name is N-[1-amino-4-(4-chlorophenyl)-3-[(4-fluorophenyl)carbamoylamino]butylidene]-2-hydroxyacetamide.

Molecular Properties

Compound NameN-[1-amino-4-(4-chlorophenyl)-3-[(4-fluorophenyl)carbamoylamino]butylidene]-2-hydroxyacetamide
PubChem CID135238869
Molecular FormulaC19H20ClFN4O3
Molecular Weight406.85 g/mol
Exact Mass406.12
IUPAC NameN-[1-amino-4-(4-chlorophenyl)-3-[(4-fluorophenyl)carbamoylamino]butylidene]-2-hydroxyacetamide
SMILESN/C(CC(Cc1ccc(Cl)cc1)NC(=O)Nc1ccc(F)cc1)=N\C(=O)CO
InChIInChI=1S/C19H20ClFN4O3/c20-13-3-1-12(2-4-13)9-16(10-17(22)25-18(27)11-26)24-19(28)23-15-7-5-14(21)6-8-15/h1-8,16,26H,9-11H2,(H2,22,25,27)(H2,23,24,28)
InChIKeyTXMITXGSIAKAKS-UHFFFAOYSA-N
XLogP2.48
TPSA116.81 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.85
LogP ≤ 52.48
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

1-(4-chlorophenyl)-3-[1-(4-fluorophenyl)-3-hydroxypropan-2-yl]urea
CID 135238903
N-[(2S)-1-amino-3-(4-chlorophenyl)-2-[(4-fluorophenyl)carbamoylamino]propylidene]-1-(hydroxymethyl)cyclopropane-1-carboxamide
CID 135255243
2-[5-[(2S)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)carbamoylamino]propyl]-1,3,4-oxadiazol-2-yl]acetic acid
CID 135239017
2-amino-N-(4-fluorophenyl)-3-(4-hydroxyphenyl)propanamide
CID 76891904
N-(4-chlorophenyl)-2-(4-fluorophenyl)acetamide
CID 7027780
2-[(4-chlorophenyl)carbamoylamino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 3562395
4-(4-chloroanilino)-3-[(4-chlorophenyl)methyl]-4-oxobutanoic acid
CID 3122015
(2S)-2-amino-3-[4-[(4-chlorophenyl)carbamoylamino]phenyl]propanoic acid
CID 130323263
1-(1,3-benzodioxol-5-yl)-3-[1,3-bis(4-fluorophenyl)propan-2-yl]urea
CID 46286172
4-(4-chlorophenyl)-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 167728511
(2S)-4-amino-2-[(4-fluorophenyl)carbamoylamino]-4-oxobutanoic acid
CID 30045195
1-[(1Z)-1-amino-3-(4-chlorophenyl)-1-(2-hydroxy-2-methylpropoxy)iminopropan-2-yl]-3-(4-chlorophenyl)urea
CID 135238973

Frequently Asked Questions

What is the IUPAC name of N-[1-amino-4-(4-chlorophenyl)-3-[(4-fluorophenyl)carbamoylamino]butylidene]-2-hydroxyacetamide?
The IUPAC name of N-[1-amino-4-(4-chlorophenyl)-3-[(4-fluorophenyl)carbamoylamino]butylidene]-2-hydroxyacetamide (CID 135238869) is N-[1-amino-4-(4-chlorophenyl)-3-[(4-fluorophenyl)carbamoylamino]butylidene]-2-hydroxyacetamide.
What is the SMILES notation for N-[1-amino-4-(4-chlorophenyl)-3-[(4-fluorophenyl)carbamoylamino]butylidene]-2-hydroxyacetamide?
The canonical SMILES for N-[1-amino-4-(4-chlorophenyl)-3-[(4-fluorophenyl)carbamoylamino]butylidene]-2-hydroxyacetamide is N/C(CC(Cc1ccc(Cl)cc1)NC(=O)Nc1ccc(F)cc1)=N\C(=O)CO.
What is the InChIKey of N-[1-amino-4-(4-chlorophenyl)-3-[(4-fluorophenyl)carbamoylamino]butylidene]-2-hydroxyacetamide?
The InChIKey is TXMITXGSIAKAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN4O3/c20-13-3-1-12(2-4-13)9-16(10-17(22)25-18(27)11-26)24-19(28)23-15-7-5-14(21)6-8-15/h1-8,16,26H,9-11H2,(H2,22,25,27)(H2,23,24,28).
What are the key properties of N-[1-amino-4-(4-chlorophenyl)-3-[(4-fluorophenyl)carbamoylamino]butylidene]-2-hydroxyacetamide?
N-[1-amino-4-(4-chlorophenyl)-3-[(4-fluorophenyl)carbamoylamino]butylidene]-2-hydroxyacetamide has a molecular weight of 406.85 g/mol, XLogP of 2.48, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-amino-4-(4-chlorophenyl)-3-[(4-fluorophenyl)carbamoylamino]butylidene]-2-hydroxyacetamide is sourced from PubChem (CID 135238869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).