(3S)-N-[(E)-(3,4-diethoxy-5-iodophenyl)methylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide

C23H26IN3O4 — CID 126268061

IUPAC(3S)-N-[(E)-(3,4-diethoxy-5-iodophenyl)methylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCOc1cc(/C=N/NC(=O)[C@H]2CC(=O)N(c3ccc(C)cc3)C2)cc(I)c1OCC
InChIInChI=1S/C23H26IN3O4/c1-4-30-20-11-16(10-19(24)22(20)31-5-2)13-25-26-23(29)17-12-21(28)27(14-17)18-8-6-15(3)7-9-18/h6-11,13,17H,4-5,12,14H2,1-3H3,(H,26,29)/b25-13+/t17-/m0/s1
InChIKeyFSBIVZXLVMCJBY-GDQCRLHRSA-N
MW535.38 g/mol
LogP3.90
Rot. Bonds8

About (3S)-N-[(E)-(3,4-diethoxy-5-iodophenyl)methylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide

(3S)-N-[(E)-(3,4-diethoxy-5-iodophenyl)methylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 126268061) has the molecular formula C23H26IN3O4 and a molecular weight of 535.38 g/mol. Its IUPAC name is (3S)-N-[(E)-(3,4-diethoxy-5-iodophenyl)methylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(E)-(3,4-diethoxy-5-iodophenyl)methylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID126268061
Molecular FormulaC23H26IN3O4
Molecular Weight535.38 g/mol
Exact Mass535.10
IUPAC Name(3S)-N-[(E)-(3,4-diethoxy-5-iodophenyl)methylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCOc1cc(/C=N/NC(=O)[C@H]2CC(=O)N(c3ccc(C)cc3)C2)cc(I)c1OCC
InChIInChI=1S/C23H26IN3O4/c1-4-30-20-11-16(10-19(24)22(20)31-5-2)13-25-26-23(29)17-12-21(28)27(14-17)18-8-6-15(3)7-9-18/h6-11,13,17H,4-5,12,14H2,1-3H3,(H,26,29)/b25-13+/t17-/m0/s1
InChIKeyFSBIVZXLVMCJBY-GDQCRLHRSA-N
XLogP3.90
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.38
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-(4-chlorophenyl)-N-[(Z)-(3,4-diethoxy-5-iodophenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide
CID 126267755
(3R)-N-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 126269211
(3R)-N-[(Z)-benzylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 5392258
(3S)-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 126279701
(3S)-N-[(Z)-(4-chlorophenyl)methylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7299635
(3R)-1-(4-chlorophenyl)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-5-oxopyrrolidine-3-carboxamide
CID 126259756
(3S)-1-(4-bromophenyl)-N-[(Z)-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-5-oxopyrrolidine-3-carboxamide
CID 126260914
(3R)-N-[(E)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 126272065
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-4-methylbenzamide
CID 126260018
(3R)-1-(4-fluorophenyl)-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-oxopyrrolidine-3-carboxamide
CID 126277703
(3S)-N-[(Z)-[3-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 126262577
(3R)-N-[(E)-(4-ethylphenyl)methylideneamino]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 39869218

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(E)-(3,4-diethoxy-5-iodophenyl)methylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[(E)-(3,4-diethoxy-5-iodophenyl)methylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 126268061) is (3S)-N-[(E)-(3,4-diethoxy-5-iodophenyl)methylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(E)-(3,4-diethoxy-5-iodophenyl)methylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(E)-(3,4-diethoxy-5-iodophenyl)methylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide is CCOc1cc(/C=N/NC(=O)[C@H]2CC(=O)N(c3ccc(C)cc3)C2)cc(I)c1OCC.
What is the InChIKey of (3S)-N-[(E)-(3,4-diethoxy-5-iodophenyl)methylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is FSBIVZXLVMCJBY-GDQCRLHRSA-N. The full InChI is InChI=1S/C23H26IN3O4/c1-4-30-20-11-16(10-19(24)22(20)31-5-2)13-25-26-23(29)17-12-21(28)27(14-17)18-8-6-15(3)7-9-18/h6-11,13,17H,4-5,12,14H2,1-3H3,(H,26,29)/b25-13+/t17-/m0/s1.
What are the key properties of (3S)-N-[(E)-(3,4-diethoxy-5-iodophenyl)methylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
(3S)-N-[(E)-(3,4-diethoxy-5-iodophenyl)methylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 535.38 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(E)-(3,4-diethoxy-5-iodophenyl)methylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 126268061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).