N-[(E)-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]methylideneamino]-3-(2-oxopyrrolidin-1-yl)benzamide

C24H22ClN3O4 — CID 17132428

IUPACN-[(E)-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]methylideneamino]-3-(2-oxopyrrolidin-1-yl)benzamide
SMILESCc1cccc(Cl)c1OCc1ccc(/C=N/NC(=O)c2cccc(N3CCCC3=O)c2)o1
InChIInChI=1S/C24H22ClN3O4/c1-16-5-2-8-21(25)23(16)31-15-20-11-10-19(32-20)14-26-27-24(30)17-6-3-7-18(13-17)28-12-4-9-22(28)29/h2-3,5-8,10-11,13-14H,4,9,12,15H2,1H3,(H,27,30)/b26-14+
InChIKeyJBBRVMINNVNPSB-VULFUBBASA-N
MW451.91 g/mol
LogP4.71
Rot. Bonds7

About N-[(E)-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]methylideneamino]-3-(2-oxopyrrolidin-1-yl)benzamide

N-[(E)-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]methylideneamino]-3-(2-oxopyrrolidin-1-yl)benzamide (PubChem CID 17132428) has the molecular formula C24H22ClN3O4 and a molecular weight of 451.91 g/mol. Its IUPAC name is N-[(E)-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]methylideneamino]-3-(2-oxopyrrolidin-1-yl)benzamide.

Molecular Properties

Compound NameN-[(E)-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]methylideneamino]-3-(2-oxopyrrolidin-1-yl)benzamide
PubChem CID17132428
Molecular FormulaC24H22ClN3O4
Molecular Weight451.91 g/mol
Exact Mass451.13
IUPAC NameN-[(E)-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]methylideneamino]-3-(2-oxopyrrolidin-1-yl)benzamide
SMILESCc1cccc(Cl)c1OCc1ccc(/C=N/NC(=O)c2cccc(N3CCCC3=O)c2)o1
InChIInChI=1S/C24H22ClN3O4/c1-16-5-2-8-21(25)23(16)31-15-20-11-10-19(32-20)14-26-27-24(30)17-6-3-7-18(13-17)28-12-4-9-22(28)29/h2-3,5-8,10-11,13-14H,4,9,12,15H2,1H3,(H,27,30)/b26-14+
InChIKeyJBBRVMINNVNPSB-VULFUBBASA-N
XLogP4.71
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.91
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]methylideneamino]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 17132432
N-(furan-2-ylmethylideneamino)-3-(2-oxopyrrolidin-1-yl)benzamide
CID 714311
N-[(E)-(4-nitrophenyl)methylideneamino]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 6894458
N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 17047876
N'-[3-(2-oxopyrrolidin-1-yl)benzoyl]-5-(phenoxymethyl)furan-2-carbohydrazide
CID 9187490
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 135401367
3-(2-oxopyrrolidin-1-yl)-N-[(E)-(3-phenoxyphenyl)methylideneamino]benzamide
CID 5331393
N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 135421588
N-(3-chloro-2-methylphenyl)sulfonyl-3-(2-oxopyrrolidin-1-yl)benzamide
CID 110166697
[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl] 2-(2,6-dimethylphenoxy)acetate
CID 8953376
3-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]prop-2-enamide
CID 165351483
3-hydroxy-N-[(Z)-1-[3-(2-oxopyrrolidin-1-yl)phenyl]ethylideneamino]benzamide
CID 8860986

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]methylideneamino]-3-(2-oxopyrrolidin-1-yl)benzamide?
The IUPAC name of N-[(E)-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]methylideneamino]-3-(2-oxopyrrolidin-1-yl)benzamide (CID 17132428) is N-[(E)-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]methylideneamino]-3-(2-oxopyrrolidin-1-yl)benzamide.
What is the SMILES notation for N-[(E)-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]methylideneamino]-3-(2-oxopyrrolidin-1-yl)benzamide?
The canonical SMILES for N-[(E)-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]methylideneamino]-3-(2-oxopyrrolidin-1-yl)benzamide is Cc1cccc(Cl)c1OCc1ccc(/C=N/NC(=O)c2cccc(N3CCCC3=O)c2)o1.
What is the InChIKey of N-[(E)-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]methylideneamino]-3-(2-oxopyrrolidin-1-yl)benzamide?
The InChIKey is JBBRVMINNVNPSB-VULFUBBASA-N. The full InChI is InChI=1S/C24H22ClN3O4/c1-16-5-2-8-21(25)23(16)31-15-20-11-10-19(32-20)14-26-27-24(30)17-6-3-7-18(13-17)28-12-4-9-22(28)29/h2-3,5-8,10-11,13-14H,4,9,12,15H2,1H3,(H,27,30)/b26-14+.
What are the key properties of N-[(E)-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]methylideneamino]-3-(2-oxopyrrolidin-1-yl)benzamide?
N-[(E)-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]methylideneamino]-3-(2-oxopyrrolidin-1-yl)benzamide has a molecular weight of 451.91 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]methylideneamino]-3-(2-oxopyrrolidin-1-yl)benzamide is sourced from PubChem (CID 17132428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).