N'-[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide

C18H17Cl2N3O4 — CID 94837428

IUPACN'-[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
SMILESO=C(NC[C@@H]1CCCO1)C(=O)N/N=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1
InChIInChI=1S/C18H17Cl2N3O4/c19-14-5-3-11(8-15(14)20)16-6-4-13(27-16)10-22-23-18(25)17(24)21-9-12-2-1-7-26-12/h3-6,8,10,12H,1-2,7,9H2,(H,21,24)(H,23,25)/b22-10+/t12-/m0/s1
InChIKeyXQDTVGCQJNIKRR-PGCIDKTFSA-N
MW410.26 g/mol
LogP3.00
Rot. Bonds5

About N'-[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide

N'-[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide (PubChem CID 94837428) has the molecular formula C18H17Cl2N3O4 and a molecular weight of 410.26 g/mol. Its IUPAC name is N'-[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
PubChem CID94837428
Molecular FormulaC18H17Cl2N3O4
Molecular Weight410.26 g/mol
Exact Mass409.06
IUPAC NameN'-[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
SMILESO=C(NC[C@@H]1CCCO1)C(=O)N/N=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1
InChIInChI=1S/C18H17Cl2N3O4/c19-14-5-3-11(8-15(14)20)16-6-4-13(27-16)10-22-23-18(25)17(24)21-9-12-2-1-7-26-12/h3-6,8,10,12H,1-2,7,9H2,(H,21,24)(H,23,25)/b22-10+/t12-/m0/s1
InChIKeyXQDTVGCQJNIKRR-PGCIDKTFSA-N
XLogP3.00
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.26
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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

1-[(Z)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 9411009
N'-[(Z)-(4-chlorophenyl)methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 8896296
2-(azepan-1-yl)-N-[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-2-oxoacetamide
CID 94837446
2-chloro-5-[5-[(E)-2-cyano-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]furan-2-yl]benzoic acid
CID 1356049
N'-[(Z)-(3-chloro-4-methoxyphenyl)methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 8900388
2-chloro-5-[5-[(E)-2-cyano-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]furan-2-yl]benzoate
CID 2218040
(1S,6S,7S)-N-[(Z)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 11900838
ethyl 4-[[2-[2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
CID 2272375
N'-[(Z)-(4-methoxyphenyl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 7031868
N'-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 94846879
(Z)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 45042904
N'-[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-N-(2-ethoxyphenyl)oxamide
CID 94837533

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide?
The IUPAC name of N'-[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide (CID 94837428) is N'-[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide.
What is the SMILES notation for N'-[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide?
The canonical SMILES for N'-[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide is O=C(NC[C@@H]1CCCO1)C(=O)N/N=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1.
What is the InChIKey of N'-[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide?
The InChIKey is XQDTVGCQJNIKRR-PGCIDKTFSA-N. The full InChI is InChI=1S/C18H17Cl2N3O4/c19-14-5-3-11(8-15(14)20)16-6-4-13(27-16)10-22-23-18(25)17(24)21-9-12-2-1-7-26-12/h3-6,8,10,12H,1-2,7,9H2,(H,21,24)(H,23,25)/b22-10+/t12-/m0/s1.
What are the key properties of N'-[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide?
N'-[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide has a molecular weight of 410.26 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide is sourced from PubChem (CID 94837428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).