3-amino-4-(4-fluorophenyl)-N-[C-[1-(4-fluorophenyl)-2-iminopropyl]-N-methylcarbonimidoyl]butanamide

C21H24F2N4O — CID 123533913

IUPAC3-amino-4-(4-fluorophenyl)-N-[C-[1-(4-fluorophenyl)-2-iminopropyl]-N-methylcarbonimidoyl]butanamide
SMILES[H]/N=C(\C)C(/C(=N/C)NC(=O)CC(N)Cc1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C21H24F2N4O/c1-13(24)20(15-5-9-17(23)10-6-15)21(26-2)27-19(28)12-18(25)11-14-3-7-16(22)8-4-14/h3-10,18,20,24H,11-12,25H2,1-2H3,(H,26,27,28)/b24-13+
InChIKeyGQYAQWCZODMHOT-ZMOGYAJESA-N
MW386.45 g/mol
LogP3.19
Rot. Bonds7

About 3-amino-4-(4-fluorophenyl)-N-[C-[1-(4-fluorophenyl)-2-iminopropyl]-N-methylcarbonimidoyl]butanamide

3-amino-4-(4-fluorophenyl)-N-[C-[1-(4-fluorophenyl)-2-iminopropyl]-N-methylcarbonimidoyl]butanamide (PubChem CID 123533913) has the molecular formula C21H24F2N4O and a molecular weight of 386.45 g/mol. Its IUPAC name is 3-amino-4-(4-fluorophenyl)-N-[C-[1-(4-fluorophenyl)-2-iminopropyl]-N-methylcarbonimidoyl]butanamide.

Molecular Properties

Compound Name3-amino-4-(4-fluorophenyl)-N-[C-[1-(4-fluorophenyl)-2-iminopropyl]-N-methylcarbonimidoyl]butanamide
PubChem CID123533913
Molecular FormulaC21H24F2N4O
Molecular Weight386.45 g/mol
Exact Mass386.19
IUPAC Name3-amino-4-(4-fluorophenyl)-N-[C-[1-(4-fluorophenyl)-2-iminopropyl]-N-methylcarbonimidoyl]butanamide
SMILES[H]/N=C(\C)C(/C(=N/C)NC(=O)CC(N)Cc1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C21H24F2N4O/c1-13(24)20(15-5-9-17(23)10-6-15)21(26-2)27-19(28)12-18(25)11-14-3-7-16(22)8-4-14/h3-10,18,20,24H,11-12,25H2,1-2H3,(H,26,27,28)/b24-13+
InChIKeyGQYAQWCZODMHOT-ZMOGYAJESA-N
XLogP3.19
TPSA91.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.19
H-Bond Donors ≤ 53
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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Related Compounds

N-[1-[(Z)-[1-(cyanoamino)-2-(2-methylphenyl)ethylidene]amino]-2,2-dimethylpropyl]-2-(3,4-difluorophenyl)acetamide
CID 11640209
6-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxamide
CID 53813492
5-[(2,3-difluorophenyl)methyl]-4-methyl-2-propyl-4,5-dihydro-1H-pyrimidin-6-one
CID 59317958
3-(2,4-Difluorophenyl)-7-(4-methylphenyl)-2,4-diazabicyclo[4.1.0]hept-2-en-5-one
CID 68105076
N-[6-(cyclohexylmethyl)-2-phenyl-2,3-dihydropyrazin-5-yl]-2-(4-fluorophenyl)acetamide
CID 68398124
(3R)-3-amino-4-(2,4-difluorophenyl)-N-[(2S)-3-(methylamino)-3-oxo-2-phenylpropyl]butanamide
CID 69733354
2-(3,4-difluorophenyl)-N-[2-(4-fluorophenyl)-6-(2-methylpropyl)-2,3-dihydropyrazin-5-yl]acetamide
CID 70830006
N-[1-[[1-(cyanoamino)-2-(2-methylphenyl)ethylidene]amino]-2,2-dimethylpropyl]-2-(3,4-difluorophenyl)acetamide
CID 73038676
3-amino-1-(2-benzyl-4,5-dihydroimidazol-1-yl)-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propan-1-one
CID 123302592
3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-N-(4,5,7-trimethyl-2,3-diaza-7-azoniabicyclo[4.2.0]octa-1,3,7-trien-8-yl)propanamide
CID 123310432
3-Amino-4-(2-fluoro-5-methylphenyl)-1-[8-(2-fluoropropan-2-yl)-4,7-diaza-1-azoniabicyclo[4.2.0]octa-1(8),6-dien-4-yl]butan-1-one
CID 123851028
5-phenyl-2-(trifluoromethyl)-4a,8a-dihydro-3H-quinazolin-4-one
CID 134217386

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(4-fluorophenyl)-N-[C-[1-(4-fluorophenyl)-2-iminopropyl]-N-methylcarbonimidoyl]butanamide?
The IUPAC name of 3-amino-4-(4-fluorophenyl)-N-[C-[1-(4-fluorophenyl)-2-iminopropyl]-N-methylcarbonimidoyl]butanamide (CID 123533913) is 3-amino-4-(4-fluorophenyl)-N-[C-[1-(4-fluorophenyl)-2-iminopropyl]-N-methylcarbonimidoyl]butanamide.
What is the SMILES notation for 3-amino-4-(4-fluorophenyl)-N-[C-[1-(4-fluorophenyl)-2-iminopropyl]-N-methylcarbonimidoyl]butanamide?
The canonical SMILES for 3-amino-4-(4-fluorophenyl)-N-[C-[1-(4-fluorophenyl)-2-iminopropyl]-N-methylcarbonimidoyl]butanamide is [H]/N=C(\C)C(/C(=N/C)NC(=O)CC(N)Cc1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 3-amino-4-(4-fluorophenyl)-N-[C-[1-(4-fluorophenyl)-2-iminopropyl]-N-methylcarbonimidoyl]butanamide?
The InChIKey is GQYAQWCZODMHOT-ZMOGYAJESA-N. The full InChI is InChI=1S/C21H24F2N4O/c1-13(24)20(15-5-9-17(23)10-6-15)21(26-2)27-19(28)12-18(25)11-14-3-7-16(22)8-4-14/h3-10,18,20,24H,11-12,25H2,1-2H3,(H,26,27,28)/b24-13+.
What are the key properties of 3-amino-4-(4-fluorophenyl)-N-[C-[1-(4-fluorophenyl)-2-iminopropyl]-N-methylcarbonimidoyl]butanamide?
3-amino-4-(4-fluorophenyl)-N-[C-[1-(4-fluorophenyl)-2-iminopropyl]-N-methylcarbonimidoyl]butanamide has a molecular weight of 386.45 g/mol, XLogP of 3.19, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(4-fluorophenyl)-N-[C-[1-(4-fluorophenyl)-2-iminopropyl]-N-methylcarbonimidoyl]butanamide is sourced from PubChem (CID 123533913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).