N-[4-(1,3-diiminopropan-2-yl)-3-fluorophenyl]-3-phenylpropanamide

C18H18FN3O — CID 123518363

IUPACN-[4-(1,3-diiminopropan-2-yl)-3-fluorophenyl]-3-phenylpropanamide
SMILES[H]/N=C/C(/C=N/[H])c1ccc(NC(=O)CCc2ccccc2)cc1F
InChIInChI=1S/C18H18FN3O/c19-17-10-15(7-8-16(17)14(11-20)12-21)22-18(23)9-6-13-4-2-1-3-5-13/h1-5,7-8,10-12,14,20-21H,6,9H2,(H,22,23)/b20-11+,21-12+
InChIKeyUMMXEWDFEMVKBJ-HGEIODPWSA-N
MW311.36 g/mol
LogP3.78
Rot. Bonds7

About N-[4-(1,3-diiminopropan-2-yl)-3-fluorophenyl]-3-phenylpropanamide

N-[4-(1,3-diiminopropan-2-yl)-3-fluorophenyl]-3-phenylpropanamide (PubChem CID 123518363) has the molecular formula C18H18FN3O and a molecular weight of 311.36 g/mol. Its IUPAC name is N-[4-(1,3-diiminopropan-2-yl)-3-fluorophenyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[4-(1,3-diiminopropan-2-yl)-3-fluorophenyl]-3-phenylpropanamide
PubChem CID123518363
Molecular FormulaC18H18FN3O
Molecular Weight311.36 g/mol
Exact Mass311.14
IUPAC NameN-[4-(1,3-diiminopropan-2-yl)-3-fluorophenyl]-3-phenylpropanamide
SMILES[H]/N=C/C(/C=N/[H])c1ccc(NC(=O)CCc2ccccc2)cc1F
InChIInChI=1S/C18H18FN3O/c19-17-10-15(7-8-16(17)14(11-20)12-21)22-18(23)9-6-13-4-2-1-3-5-13/h1-5,7-8,10-12,14,20-21H,6,9H2,(H,22,23)/b20-11+,21-12+
InChIKeyUMMXEWDFEMVKBJ-HGEIODPWSA-N
XLogP3.78
TPSA76.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-chloro-4-(1,3-diiminopropan-2-yl)phenyl]-3-phenylpropanamide
CID 123776383
N-(3-fluoro-4-methylphenyl)-3-phenylpropanamide
CID 668304
N,N'-bis[4-(3-phenylpropanoylamino)phenyl]pentanediamide
CID 17233797
N-(3-acetamido-4-fluorophenyl)-3-phenylpropanamide
CID 52559111
3-(4-fluorophenyl)-N-[4-fluoro-3-[(2-phenylacetyl)amino]phenyl]propanamide
CID 87006959
N-[3-chloro-4-(3-phenylpropanoylamino)phenyl]-3-phenylpropanamide
CID 1234574
3-phenyl-N-(4-propan-2-ylphenyl)propanamide
CID 819687
3-phenyl-N-(3-propan-2-ylphenyl)propanamide
CID 112765575
5-oxo-5-[3-(3-phenylpropanoylamino)anilino]pentanoic acid
CID 17222888
N-(4-hydroxyphenyl)-3-phenylpropanamide
CID 836055
3-phenyl-N-[4-(phenylcarbamoylamino)phenyl]propanamide
CID 17233492
N-(1,3-benzodioxol-5-yl)-3-phenylpropanamide
CID 785916

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-diiminopropan-2-yl)-3-fluorophenyl]-3-phenylpropanamide?
The IUPAC name of N-[4-(1,3-diiminopropan-2-yl)-3-fluorophenyl]-3-phenylpropanamide (CID 123518363) is N-[4-(1,3-diiminopropan-2-yl)-3-fluorophenyl]-3-phenylpropanamide.
What is the SMILES notation for N-[4-(1,3-diiminopropan-2-yl)-3-fluorophenyl]-3-phenylpropanamide?
The canonical SMILES for N-[4-(1,3-diiminopropan-2-yl)-3-fluorophenyl]-3-phenylpropanamide is [H]/N=C/C(/C=N/[H])c1ccc(NC(=O)CCc2ccccc2)cc1F.
What is the InChIKey of N-[4-(1,3-diiminopropan-2-yl)-3-fluorophenyl]-3-phenylpropanamide?
The InChIKey is UMMXEWDFEMVKBJ-HGEIODPWSA-N. The full InChI is InChI=1S/C18H18FN3O/c19-17-10-15(7-8-16(17)14(11-20)12-21)22-18(23)9-6-13-4-2-1-3-5-13/h1-5,7-8,10-12,14,20-21H,6,9H2,(H,22,23)/b20-11+,21-12+.
What are the key properties of N-[4-(1,3-diiminopropan-2-yl)-3-fluorophenyl]-3-phenylpropanamide?
N-[4-(1,3-diiminopropan-2-yl)-3-fluorophenyl]-3-phenylpropanamide has a molecular weight of 311.36 g/mol, XLogP of 3.78, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-diiminopropan-2-yl)-3-fluorophenyl]-3-phenylpropanamide is sourced from PubChem (CID 123518363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).