2-[[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]amino]acetaldehyde

C16H18N2O3 — CID 174532424

IUPAC2-[[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]amino]acetaldehyde
SMILESO=CCNC1CCC(N2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C16H18N2O3/c19-10-9-17-11-5-7-12(8-6-11)18-15(20)13-3-1-2-4-14(13)16(18)21/h1-4,10-12,17H,5-9H2
InChIKeyMKIKOOJPUGVEFH-UHFFFAOYSA-N
MW286.33 g/mol
LogP1.38
Rot. Bonds4

About 2-[[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]amino]acetaldehyde

2-[[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]amino]acetaldehyde (PubChem CID 174532424) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-[[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]amino]acetaldehyde.

Molecular Properties

Compound Name2-[[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]amino]acetaldehyde
PubChem CID174532424
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name2-[[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]amino]acetaldehyde
SMILESO=CCNC1CCC(N2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C16H18N2O3/c19-10-9-17-11-5-7-12(8-6-11)18-15(20)13-3-1-2-4-14(13)16(18)21/h1-4,10-12,17H,5-9H2
InChIKeyMKIKOOJPUGVEFH-UHFFFAOYSA-N
XLogP1.38
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]amino]acetaldehyde?
The IUPAC name of 2-[[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]amino]acetaldehyde (CID 174532424) is 2-[[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]amino]acetaldehyde.
What is the SMILES notation for 2-[[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]amino]acetaldehyde?
The canonical SMILES for 2-[[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]amino]acetaldehyde is O=CCNC1CCC(N2C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of 2-[[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]amino]acetaldehyde?
The InChIKey is MKIKOOJPUGVEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c19-10-9-17-11-5-7-12(8-6-11)18-15(20)13-3-1-2-4-14(13)16(18)21/h1-4,10-12,17H,5-9H2.
What are the key properties of 2-[[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]amino]acetaldehyde?
2-[[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]amino]acetaldehyde has a molecular weight of 286.33 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]amino]acetaldehyde is sourced from PubChem (CID 174532424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).