4-[1,3-dimethylidene-4-[[methyl-[1-[(2-methylpropan-2-yl)oxy]ethenyl]amino]methyl]isoindol-2-yl]-5-oxohexanal

C24H32N2O3 — CID 143645061

IUPAC4-[1,3-dimethylidene-4-[[methyl-[1-[(2-methylpropan-2-yl)oxy]ethenyl]amino]methyl]isoindol-2-yl]-5-oxohexanal
SMILESC=C(OC(C)(C)C)N(C)Cc1cccc2c(=C)n(C(CCC=O)C(C)=O)c(=C)c12
InChIInChI=1S/C24H32N2O3/c1-16-21-12-9-11-20(15-25(8)19(4)29-24(5,6)7)23(21)17(2)26(16)22(18(3)28)13-10-14-27/h9,11-12,14,22H,1-2,4,10,13,15H2,3,5-8H3
InChIKeyINDZUIVMMIDMJC-UHFFFAOYSA-N
MW396.53 g/mol
LogP3.29
Rot. Bonds9

About 4-[1,3-dimethylidene-4-[[methyl-[1-[(2-methylpropan-2-yl)oxy]ethenyl]amino]methyl]isoindol-2-yl]-5-oxohexanal

4-[1,3-dimethylidene-4-[[methyl-[1-[(2-methylpropan-2-yl)oxy]ethenyl]amino]methyl]isoindol-2-yl]-5-oxohexanal (PubChem CID 143645061) has the molecular formula C24H32N2O3 and a molecular weight of 396.53 g/mol. Its IUPAC name is 4-[1,3-dimethylidene-4-[[methyl-[1-[(2-methylpropan-2-yl)oxy]ethenyl]amino]methyl]isoindol-2-yl]-5-oxohexanal.

Molecular Properties

Compound Name4-[1,3-dimethylidene-4-[[methyl-[1-[(2-methylpropan-2-yl)oxy]ethenyl]amino]methyl]isoindol-2-yl]-5-oxohexanal
PubChem CID143645061
Molecular FormulaC24H32N2O3
Molecular Weight396.53 g/mol
Exact Mass396.24
IUPAC Name4-[1,3-dimethylidene-4-[[methyl-[1-[(2-methylpropan-2-yl)oxy]ethenyl]amino]methyl]isoindol-2-yl]-5-oxohexanal
SMILESC=C(OC(C)(C)C)N(C)Cc1cccc2c(=C)n(C(CCC=O)C(C)=O)c(=C)c12
InChIInChI=1S/C24H32N2O3/c1-16-21-12-9-11-20(15-25(8)19(4)29-24(5,6)7)23(21)17(2)26(16)22(18(3)28)13-10-14-27/h9,11-12,14,22H,1-2,4,10,13,15H2,3,5-8H3
InChIKeyINDZUIVMMIDMJC-UHFFFAOYSA-N
XLogP3.29
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1,3-dimethylidene-4-[[methyl-[1-[(2-methylpropan-2-yl)oxy]ethenyl]amino]methyl]isoindol-2-yl]-5-oxohexanal?
The IUPAC name of 4-[1,3-dimethylidene-4-[[methyl-[1-[(2-methylpropan-2-yl)oxy]ethenyl]amino]methyl]isoindol-2-yl]-5-oxohexanal (CID 143645061) is 4-[1,3-dimethylidene-4-[[methyl-[1-[(2-methylpropan-2-yl)oxy]ethenyl]amino]methyl]isoindol-2-yl]-5-oxohexanal.
What is the SMILES notation for 4-[1,3-dimethylidene-4-[[methyl-[1-[(2-methylpropan-2-yl)oxy]ethenyl]amino]methyl]isoindol-2-yl]-5-oxohexanal?
The canonical SMILES for 4-[1,3-dimethylidene-4-[[methyl-[1-[(2-methylpropan-2-yl)oxy]ethenyl]amino]methyl]isoindol-2-yl]-5-oxohexanal is C=C(OC(C)(C)C)N(C)Cc1cccc2c(=C)n(C(CCC=O)C(C)=O)c(=C)c12.
What is the InChIKey of 4-[1,3-dimethylidene-4-[[methyl-[1-[(2-methylpropan-2-yl)oxy]ethenyl]amino]methyl]isoindol-2-yl]-5-oxohexanal?
The InChIKey is INDZUIVMMIDMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O3/c1-16-21-12-9-11-20(15-25(8)19(4)29-24(5,6)7)23(21)17(2)26(16)22(18(3)28)13-10-14-27/h9,11-12,14,22H,1-2,4,10,13,15H2,3,5-8H3.
What are the key properties of 4-[1,3-dimethylidene-4-[[methyl-[1-[(2-methylpropan-2-yl)oxy]ethenyl]amino]methyl]isoindol-2-yl]-5-oxohexanal?
4-[1,3-dimethylidene-4-[[methyl-[1-[(2-methylpropan-2-yl)oxy]ethenyl]amino]methyl]isoindol-2-yl]-5-oxohexanal has a molecular weight of 396.53 g/mol, XLogP of 3.29, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,3-dimethylidene-4-[[methyl-[1-[(2-methylpropan-2-yl)oxy]ethenyl]amino]methyl]isoindol-2-yl]-5-oxohexanal is sourced from PubChem (CID 143645061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).