N'-[(Z)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-N-(2-phenylethyl)propanediamide

C22H19Cl2N3O3 — CID 94837559

IUPACN'-[(Z)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-N-(2-phenylethyl)propanediamide
SMILESO=C(CC(=O)N/N=C\c1ccc(-c2ccc(Cl)c(Cl)c2)o1)NCCc1ccccc1
InChIInChI=1S/C22H19Cl2N3O3/c23-18-8-6-16(12-19(18)24)20-9-7-17(30-20)14-26-27-22(29)13-21(28)25-11-10-15-4-2-1-3-5-15/h1-9,12,14H,10-11,13H2,(H,25,28)(H,27,29)/b26-14-
InChIKeyOMBGAUZVDJKWSK-WGARJPEWSA-N
MW444.32 g/mol
LogP4.45
Rot. Bonds8

About N'-[(Z)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-N-(2-phenylethyl)propanediamide

N'-[(Z)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-N-(2-phenylethyl)propanediamide (PubChem CID 94837559) has the molecular formula C22H19Cl2N3O3 and a molecular weight of 444.32 g/mol. Its IUPAC name is N'-[(Z)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-N-(2-phenylethyl)propanediamide.

Molecular Properties

Compound NameN'-[(Z)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-N-(2-phenylethyl)propanediamide
PubChem CID94837559
Molecular FormulaC22H19Cl2N3O3
Molecular Weight444.32 g/mol
Exact Mass443.08
IUPAC NameN'-[(Z)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-N-(2-phenylethyl)propanediamide
SMILESO=C(CC(=O)N/N=C\c1ccc(-c2ccc(Cl)c(Cl)c2)o1)NCCc1ccccc1
InChIInChI=1S/C22H19Cl2N3O3/c23-18-8-6-16(12-19(18)24)20-9-7-17(30-20)14-26-27-22(29)13-21(28)25-11-10-15-4-2-1-3-5-15/h1-9,12,14H,10-11,13H2,(H,25,28)(H,27,29)/b26-14-
InChIKeyOMBGAUZVDJKWSK-WGARJPEWSA-N
XLogP4.45
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.32
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]-2-phenylacetamide
CID 5436996
N'-(benzylideneamino)-N-(2-phenylethyl)propanediamide
CID 3102448
N-[(Z)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-2-(4-iodoanilino)acetamide
CID 126088985
2-(4-bromoanilino)-N-[(Z)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]acetamide
CID 126355492
N-[[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-2-phenylacetamide
CID 947493
4-[[[3-oxo-3-(2-phenylethylamino)propanoyl]hydrazinylidene]methyl]benzoic acid
CID 2254790
N-[(E)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]-2-(2-methoxyanilino)acetamide
CID 50930000
N'-[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-N-(2-ethoxyphenyl)oxamide
CID 94837533
2-(azepan-1-yl)-N-[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-2-oxoacetamide
CID 94837446
2-chloro-4-[5-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 126048390
N-[(E)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylacetamide
CID 6882170
methyl 4-chloro-3-[5-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 6876376

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-N-(2-phenylethyl)propanediamide?
The IUPAC name of N'-[(Z)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-N-(2-phenylethyl)propanediamide (CID 94837559) is N'-[(Z)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-N-(2-phenylethyl)propanediamide.
What is the SMILES notation for N'-[(Z)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-N-(2-phenylethyl)propanediamide?
The canonical SMILES for N'-[(Z)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-N-(2-phenylethyl)propanediamide is O=C(CC(=O)N/N=C\c1ccc(-c2ccc(Cl)c(Cl)c2)o1)NCCc1ccccc1.
What is the InChIKey of N'-[(Z)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-N-(2-phenylethyl)propanediamide?
The InChIKey is OMBGAUZVDJKWSK-WGARJPEWSA-N. The full InChI is InChI=1S/C22H19Cl2N3O3/c23-18-8-6-16(12-19(18)24)20-9-7-17(30-20)14-26-27-22(29)13-21(28)25-11-10-15-4-2-1-3-5-15/h1-9,12,14H,10-11,13H2,(H,25,28)(H,27,29)/b26-14-.
What are the key properties of N'-[(Z)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-N-(2-phenylethyl)propanediamide?
N'-[(Z)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-N-(2-phenylethyl)propanediamide has a molecular weight of 444.32 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-N-(2-phenylethyl)propanediamide is sourced from PubChem (CID 94837559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).