N-[2-[[amino(phenyl)methylidene]amino]-1-(3,4-dichlorophenyl)-2-oxoethyl]-4-bromofuran-2-carboxamide

C20H14BrCl2N3O3 — CID 121264477

IUPACN-[2-[[amino(phenyl)methylidene]amino]-1-(3,4-dichlorophenyl)-2-oxoethyl]-4-bromofuran-2-carboxamide
SMILESN/C(=N\C(=O)C(NC(=O)c1cc(Br)co1)c1ccc(Cl)c(Cl)c1)c1ccccc1
InChIInChI=1S/C20H14BrCl2N3O3/c21-13-9-16(29-10-13)19(27)25-17(12-6-7-14(22)15(23)8-12)20(28)26-18(24)11-4-2-1-3-5-11/h1-10,17H,(H,25,27)(H2,24,26,28)
InChIKeyXXPWBHCDEBIDSO-UHFFFAOYSA-N
MW495.16 g/mol
LogP4.75
Rot. Bonds5

About N-[2-[[amino(phenyl)methylidene]amino]-1-(3,4-dichlorophenyl)-2-oxoethyl]-4-bromofuran-2-carboxamide

N-[2-[[amino(phenyl)methylidene]amino]-1-(3,4-dichlorophenyl)-2-oxoethyl]-4-bromofuran-2-carboxamide (PubChem CID 121264477) has the molecular formula C20H14BrCl2N3O3 and a molecular weight of 495.16 g/mol. Its IUPAC name is N-[2-[[amino(phenyl)methylidene]amino]-1-(3,4-dichlorophenyl)-2-oxoethyl]-4-bromofuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[amino(phenyl)methylidene]amino]-1-(3,4-dichlorophenyl)-2-oxoethyl]-4-bromofuran-2-carboxamide
PubChem CID121264477
Molecular FormulaC20H14BrCl2N3O3
Molecular Weight495.16 g/mol
Exact Mass492.96
IUPAC NameN-[2-[[amino(phenyl)methylidene]amino]-1-(3,4-dichlorophenyl)-2-oxoethyl]-4-bromofuran-2-carboxamide
SMILESN/C(=N\C(=O)C(NC(=O)c1cc(Br)co1)c1ccc(Cl)c(Cl)c1)c1ccccc1
InChIInChI=1S/C20H14BrCl2N3O3/c21-13-9-16(29-10-13)19(27)25-17(12-6-7-14(22)15(23)8-12)20(28)26-18(24)11-4-2-1-3-5-11/h1-10,17H,(H,25,27)(H2,24,26,28)
InChIKeyXXPWBHCDEBIDSO-UHFFFAOYSA-N
XLogP4.75
TPSA97.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.16
LogP ≤ 54.75
H-Bond Donors ≤ 52
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

N-[2-[[amino(phenyl)methylidene]amino]-1-(3,4-dichlorophenyl)-2-oxoethyl]-3,5-dichlorobenzamide
CID 121264483
N-[2-[[amino(phenyl)methylidene]amino]-2-oxo-1-phenylethyl]-4-chlorobenzamide
CID 121264156
N-[(1R)-1-(3,4-dichlorophenyl)ethyl]benzamide
CID 793526
1-[amino(phenyl)methylidene]-3-(3,4-dichlorophenyl)urea
CID 125466393
2-amino-N-[amino(phenyl)methylidene]-2-phenylacetamide
CID 121264672
N-[amino(phenyl)methylidene]-2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-2-phenylacetamide
CID 145056361
2-(3,4-dichlorophenyl)-2-(diphenylphosphorylamino)-1-phenylethanone
CID 101360126
N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]benzamide
CID 130288420
5-bromo-N-[1-(3,4-dichlorophenyl)ethyl]thiophene-2-carboxamide
CID 60629480
3-bromo-5-chloro-N-[1-(3,4-dichlorophenyl)ethyl]benzamide
CID 107951762
4-bromo-2-(1-phenylethenyl)furan
CID 162352914
N-[2-(benzenecarboximidoylamino)-1-(3,4-dichlorophenyl)-2-oxoethyl]-3-chloro-4-cyanobenzamide
CID 145056380

Frequently Asked Questions

What is the IUPAC name of N-[2-[[amino(phenyl)methylidene]amino]-1-(3,4-dichlorophenyl)-2-oxoethyl]-4-bromofuran-2-carboxamide?
The IUPAC name of N-[2-[[amino(phenyl)methylidene]amino]-1-(3,4-dichlorophenyl)-2-oxoethyl]-4-bromofuran-2-carboxamide (CID 121264477) is N-[2-[[amino(phenyl)methylidene]amino]-1-(3,4-dichlorophenyl)-2-oxoethyl]-4-bromofuran-2-carboxamide.
What is the SMILES notation for N-[2-[[amino(phenyl)methylidene]amino]-1-(3,4-dichlorophenyl)-2-oxoethyl]-4-bromofuran-2-carboxamide?
The canonical SMILES for N-[2-[[amino(phenyl)methylidene]amino]-1-(3,4-dichlorophenyl)-2-oxoethyl]-4-bromofuran-2-carboxamide is N/C(=N\C(=O)C(NC(=O)c1cc(Br)co1)c1ccc(Cl)c(Cl)c1)c1ccccc1.
What is the InChIKey of N-[2-[[amino(phenyl)methylidene]amino]-1-(3,4-dichlorophenyl)-2-oxoethyl]-4-bromofuran-2-carboxamide?
The InChIKey is XXPWBHCDEBIDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrCl2N3O3/c21-13-9-16(29-10-13)19(27)25-17(12-6-7-14(22)15(23)8-12)20(28)26-18(24)11-4-2-1-3-5-11/h1-10,17H,(H,25,27)(H2,24,26,28).
What are the key properties of N-[2-[[amino(phenyl)methylidene]amino]-1-(3,4-dichlorophenyl)-2-oxoethyl]-4-bromofuran-2-carboxamide?
N-[2-[[amino(phenyl)methylidene]amino]-1-(3,4-dichlorophenyl)-2-oxoethyl]-4-bromofuran-2-carboxamide has a molecular weight of 495.16 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[amino(phenyl)methylidene]amino]-1-(3,4-dichlorophenyl)-2-oxoethyl]-4-bromofuran-2-carboxamide is sourced from PubChem (CID 121264477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).