N-[3-[(2,2-dichloroacetyl)amino]propyl]-N-(4-phenoxyphenyl)furan-2-carboxamide

C22H20Cl2N2O4 — CID 42726275

IUPACN-[3-[(2,2-dichloroacetyl)amino]propyl]-N-(4-phenoxyphenyl)furan-2-carboxamide
SMILESO=C(NCCCN(C(=O)c1ccco1)c1ccc(Oc2ccccc2)cc1)C(Cl)Cl
InChIInChI=1S/C22H20Cl2N2O4/c23-20(24)21(27)25-13-5-14-26(22(28)19-8-4-15-29-19)16-9-11-18(12-10-16)30-17-6-2-1-3-7-17/h1-4,6-12,15,20H,5,13-14H2,(H,25,27)
InChIKeyMCLYZOPKYXYMPA-UHFFFAOYSA-N
MW447.32 g/mol
LogP5.03
Rot. Bonds9

About N-[3-[(2,2-dichloroacetyl)amino]propyl]-N-(4-phenoxyphenyl)furan-2-carboxamide

N-[3-[(2,2-dichloroacetyl)amino]propyl]-N-(4-phenoxyphenyl)furan-2-carboxamide (PubChem CID 42726275) has the molecular formula C22H20Cl2N2O4 and a molecular weight of 447.32 g/mol. Its IUPAC name is N-[3-[(2,2-dichloroacetyl)amino]propyl]-N-(4-phenoxyphenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(2,2-dichloroacetyl)amino]propyl]-N-(4-phenoxyphenyl)furan-2-carboxamide
PubChem CID42726275
Molecular FormulaC22H20Cl2N2O4
Molecular Weight447.32 g/mol
Exact Mass446.08
IUPAC NameN-[3-[(2,2-dichloroacetyl)amino]propyl]-N-(4-phenoxyphenyl)furan-2-carboxamide
SMILESO=C(NCCCN(C(=O)c1ccco1)c1ccc(Oc2ccccc2)cc1)C(Cl)Cl
InChIInChI=1S/C22H20Cl2N2O4/c23-20(24)21(27)25-13-5-14-26(22(28)19-8-4-15-29-19)16-9-11-18(12-10-16)30-17-6-2-1-3-7-17/h1-4,6-12,15,20H,5,13-14H2,(H,25,27)
InChIKeyMCLYZOPKYXYMPA-UHFFFAOYSA-N
XLogP5.03
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.32
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(4-chlorobenzoyl)amino]propyl]-N-(4-phenoxyphenyl)furan-2-carboxamide
CID 42726086
N-[3-(dodecanoylamino)propyl]-N-(4-phenoxyphenyl)furan-2-carboxamide
CID 42726465
N-[2-(N-acetyl-4-phenoxyanilino)ethyl]furan-2-carboxamide
CID 113062542
3-[N-(furan-2-carbonyl)anilino]propanoic acid
CID 28764053
3-[N-(furan-2-carbonyl)-3,4-dimethylanilino]propanoic acid
CID 82321480
N-(2-aminoethyl)-N-(4-ethylphenyl)furan-2-carboxamide
CID 28770064
N-[2-(N-acetyl-4-propan-2-yloxyanilino)ethyl]furan-2-carboxamide
CID 113061085
N-[2-(benzenesulfonamido)ethyl]-N-(4-fluorophenyl)furan-2-carboxamide
CID 42708667
3-(4-methoxyphenyl)-1-[3-[(2-methoxyphenyl)carbamoylamino]propyl]-1-(4-phenoxyphenyl)urea
CID 3919297
N-[2-[(3,5-dimethoxybenzoyl)amino]ethyl]-N-(4-fluorophenyl)furan-2-carboxamide
CID 42708664
N-(4-methoxyphenyl)-N-[3-(methylamino)propyl]benzamide
CID 14872039
2-(N-acetyl-4-phenoxyanilino)-N-butylacetamide
CID 113177439

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2,2-dichloroacetyl)amino]propyl]-N-(4-phenoxyphenyl)furan-2-carboxamide?
The IUPAC name of N-[3-[(2,2-dichloroacetyl)amino]propyl]-N-(4-phenoxyphenyl)furan-2-carboxamide (CID 42726275) is N-[3-[(2,2-dichloroacetyl)amino]propyl]-N-(4-phenoxyphenyl)furan-2-carboxamide.
What is the SMILES notation for N-[3-[(2,2-dichloroacetyl)amino]propyl]-N-(4-phenoxyphenyl)furan-2-carboxamide?
The canonical SMILES for N-[3-[(2,2-dichloroacetyl)amino]propyl]-N-(4-phenoxyphenyl)furan-2-carboxamide is O=C(NCCCN(C(=O)c1ccco1)c1ccc(Oc2ccccc2)cc1)C(Cl)Cl.
What is the InChIKey of N-[3-[(2,2-dichloroacetyl)amino]propyl]-N-(4-phenoxyphenyl)furan-2-carboxamide?
The InChIKey is MCLYZOPKYXYMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N2O4/c23-20(24)21(27)25-13-5-14-26(22(28)19-8-4-15-29-19)16-9-11-18(12-10-16)30-17-6-2-1-3-7-17/h1-4,6-12,15,20H,5,13-14H2,(H,25,27).
What are the key properties of N-[3-[(2,2-dichloroacetyl)amino]propyl]-N-(4-phenoxyphenyl)furan-2-carboxamide?
N-[3-[(2,2-dichloroacetyl)amino]propyl]-N-(4-phenoxyphenyl)furan-2-carboxamide has a molecular weight of 447.32 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2,2-dichloroacetyl)amino]propyl]-N-(4-phenoxyphenyl)furan-2-carboxamide is sourced from PubChem (CID 42726275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).