6-(2,5-dioxopyrrol-1-yl)-N-[(E)-1-(4-propan-2-ylphenyl)ethylideneamino]hexanamide

C21H27N3O3 — CID 138751819

IUPAC6-(2,5-dioxopyrrol-1-yl)-N-[(E)-1-(4-propan-2-ylphenyl)ethylideneamino]hexanamide
SMILESC/C(=N\NC(=O)CCCCCN1C(=O)C=CC1=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C21H27N3O3/c1-15(2)17-8-10-18(11-9-17)16(3)22-23-19(25)7-5-4-6-14-24-20(26)12-13-21(24)27/h8-13,15H,4-7,14H2,1-3H3,(H,23,25)/b22-16+
InChIKeyXGQHPAHOISYFSM-CJLVFECKSA-N
MW369.47 g/mol
LogP3.14
Rot. Bonds9

About 6-(2,5-dioxopyrrol-1-yl)-N-[(E)-1-(4-propan-2-ylphenyl)ethylideneamino]hexanamide

6-(2,5-dioxopyrrol-1-yl)-N-[(E)-1-(4-propan-2-ylphenyl)ethylideneamino]hexanamide (PubChem CID 138751819) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 6-(2,5-dioxopyrrol-1-yl)-N-[(E)-1-(4-propan-2-ylphenyl)ethylideneamino]hexanamide.

Molecular Properties

Compound Name6-(2,5-dioxopyrrol-1-yl)-N-[(E)-1-(4-propan-2-ylphenyl)ethylideneamino]hexanamide
PubChem CID138751819
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name6-(2,5-dioxopyrrol-1-yl)-N-[(E)-1-(4-propan-2-ylphenyl)ethylideneamino]hexanamide
SMILESC/C(=N\NC(=O)CCCCCN1C(=O)C=CC1=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C21H27N3O3/c1-15(2)17-8-10-18(11-9-17)16(3)22-23-19(25)7-5-4-6-14-24-20(26)12-13-21(24)27/h8-13,15H,4-7,14H2,1-3H3,(H,23,25)/b22-16+
InChIKeyXGQHPAHOISYFSM-CJLVFECKSA-N
XLogP3.14
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dioxopyrrol-1-yl)-N-[(E)-1-(4-propan-2-ylphenyl)ethylideneamino]hexanamide?
The IUPAC name of 6-(2,5-dioxopyrrol-1-yl)-N-[(E)-1-(4-propan-2-ylphenyl)ethylideneamino]hexanamide (CID 138751819) is 6-(2,5-dioxopyrrol-1-yl)-N-[(E)-1-(4-propan-2-ylphenyl)ethylideneamino]hexanamide.
What is the SMILES notation for 6-(2,5-dioxopyrrol-1-yl)-N-[(E)-1-(4-propan-2-ylphenyl)ethylideneamino]hexanamide?
The canonical SMILES for 6-(2,5-dioxopyrrol-1-yl)-N-[(E)-1-(4-propan-2-ylphenyl)ethylideneamino]hexanamide is C/C(=N\NC(=O)CCCCCN1C(=O)C=CC1=O)c1ccc(C(C)C)cc1.
What is the InChIKey of 6-(2,5-dioxopyrrol-1-yl)-N-[(E)-1-(4-propan-2-ylphenyl)ethylideneamino]hexanamide?
The InChIKey is XGQHPAHOISYFSM-CJLVFECKSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-15(2)17-8-10-18(11-9-17)16(3)22-23-19(25)7-5-4-6-14-24-20(26)12-13-21(24)27/h8-13,15H,4-7,14H2,1-3H3,(H,23,25)/b22-16+.
What are the key properties of 6-(2,5-dioxopyrrol-1-yl)-N-[(E)-1-(4-propan-2-ylphenyl)ethylideneamino]hexanamide?
6-(2,5-dioxopyrrol-1-yl)-N-[(E)-1-(4-propan-2-ylphenyl)ethylideneamino]hexanamide has a molecular weight of 369.47 g/mol, XLogP of 3.14, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dioxopyrrol-1-yl)-N-[(E)-1-(4-propan-2-ylphenyl)ethylideneamino]hexanamide is sourced from PubChem (CID 138751819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).