2-N-[1-(5-imino-6,6-dimethyl-2-oxo-1,3-oxazepan-4-ylidene)hexyl]benzene-1,2-dicarboxamide

C21H28N4O4 — CID 152991568

IUPAC2-N-[1-(5-imino-6,6-dimethyl-2-oxo-1,3-oxazepan-4-ylidene)hexyl]benzene-1,2-dicarboxamide
SMILES[H]/N=C1/C(=C(CCCCC)NC(=O)c2ccccc2C(N)=O)NC(=O)OCC1(C)C
InChIInChI=1S/C21H28N4O4/c1-4-5-6-11-15(16-17(22)21(2,3)12-29-20(28)25-16)24-19(27)14-10-8-7-9-13(14)18(23)26/h7-10,22H,4-6,11-12H2,1-3H3,(H2,23,26)(H,24,27)(H,25,28)/b16-15?,22-17-
InChIKeyGGZUYCSGUDGZSG-CKJTUIDBSA-N
MW400.48 g/mol
LogP3.09
Rot. Bonds7

About 2-N-[1-(5-imino-6,6-dimethyl-2-oxo-1,3-oxazepan-4-ylidene)hexyl]benzene-1,2-dicarboxamide

2-N-[1-(5-imino-6,6-dimethyl-2-oxo-1,3-oxazepan-4-ylidene)hexyl]benzene-1,2-dicarboxamide (PubChem CID 152991568) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-N-[1-(5-imino-6,6-dimethyl-2-oxo-1,3-oxazepan-4-ylidene)hexyl]benzene-1,2-dicarboxamide.

Molecular Properties

Compound Name2-N-[1-(5-imino-6,6-dimethyl-2-oxo-1,3-oxazepan-4-ylidene)hexyl]benzene-1,2-dicarboxamide
PubChem CID152991568
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Name2-N-[1-(5-imino-6,6-dimethyl-2-oxo-1,3-oxazepan-4-ylidene)hexyl]benzene-1,2-dicarboxamide
SMILES[H]/N=C1/C(=C(CCCCC)NC(=O)c2ccccc2C(N)=O)NC(=O)OCC1(C)C
InChIInChI=1S/C21H28N4O4/c1-4-5-6-11-15(16-17(22)21(2,3)12-29-20(28)25-16)24-19(27)14-10-8-7-9-13(14)18(23)26/h7-10,22H,4-6,11-12H2,1-3H3,(H2,23,26)(H,24,27)(H,25,28)/b16-15?,22-17-
InChIKeyGGZUYCSGUDGZSG-CKJTUIDBSA-N
XLogP3.09
TPSA134.37 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-[1-(5-imino-6,6-dimethyl-2-oxo-1,3-oxazepan-4-ylidene)hexyl]benzene-1,2-dicarboxamide?
The IUPAC name of 2-N-[1-(5-imino-6,6-dimethyl-2-oxo-1,3-oxazepan-4-ylidene)hexyl]benzene-1,2-dicarboxamide (CID 152991568) is 2-N-[1-(5-imino-6,6-dimethyl-2-oxo-1,3-oxazepan-4-ylidene)hexyl]benzene-1,2-dicarboxamide.
What is the SMILES notation for 2-N-[1-(5-imino-6,6-dimethyl-2-oxo-1,3-oxazepan-4-ylidene)hexyl]benzene-1,2-dicarboxamide?
The canonical SMILES for 2-N-[1-(5-imino-6,6-dimethyl-2-oxo-1,3-oxazepan-4-ylidene)hexyl]benzene-1,2-dicarboxamide is [H]/N=C1/C(=C(CCCCC)NC(=O)c2ccccc2C(N)=O)NC(=O)OCC1(C)C.
What is the InChIKey of 2-N-[1-(5-imino-6,6-dimethyl-2-oxo-1,3-oxazepan-4-ylidene)hexyl]benzene-1,2-dicarboxamide?
The InChIKey is GGZUYCSGUDGZSG-CKJTUIDBSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-4-5-6-11-15(16-17(22)21(2,3)12-29-20(28)25-16)24-19(27)14-10-8-7-9-13(14)18(23)26/h7-10,22H,4-6,11-12H2,1-3H3,(H2,23,26)(H,24,27)(H,25,28)/b16-15?,22-17-.
What are the key properties of 2-N-[1-(5-imino-6,6-dimethyl-2-oxo-1,3-oxazepan-4-ylidene)hexyl]benzene-1,2-dicarboxamide?
2-N-[1-(5-imino-6,6-dimethyl-2-oxo-1,3-oxazepan-4-ylidene)hexyl]benzene-1,2-dicarboxamide has a molecular weight of 400.48 g/mol, XLogP of 3.09, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-(5-imino-6,6-dimethyl-2-oxo-1,3-oxazepan-4-ylidene)hexyl]benzene-1,2-dicarboxamide is sourced from PubChem (CID 152991568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).