N-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide

C20H26N2O3 — CID 94122073

IUPACN-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide
SMILESC=C1c2ccccc2C(=O)N1CC(=O)NCCO[C@@H]1CCCC[C@H]1C
InChIInChI=1S/C20H26N2O3/c1-14-7-3-6-10-18(14)25-12-11-21-19(23)13-22-15(2)16-8-4-5-9-17(16)20(22)24/h4-5,8-9,14,18H,2-3,6-7,10-13H2,1H3,(H,21,23)/t14-,18-/m1/s1
InChIKeySIKHHCJUVZSQIF-RDTXWAMCSA-N
MW342.44 g/mol
LogP2.82
Rot. Bonds6

About N-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide

N-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide (PubChem CID 94122073) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is N-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide
PubChem CID94122073
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC NameN-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide
SMILESC=C1c2ccccc2C(=O)N1CC(=O)NCCO[C@@H]1CCCC[C@H]1C
InChIInChI=1S/C20H26N2O3/c1-14-7-3-6-10-18(14)25-12-11-21-19(23)13-22-15(2)16-8-4-5-9-17(16)20(22)24/h4-5,8-9,14,18H,2-3,6-7,10-13H2,1H3,(H,21,23)/t14-,18-/m1/s1
InChIKeySIKHHCJUVZSQIF-RDTXWAMCSA-N
XLogP2.82
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide?
The IUPAC name of N-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide (CID 94122073) is N-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide.
What is the SMILES notation for N-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide?
The canonical SMILES for N-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide is C=C1c2ccccc2C(=O)N1CC(=O)NCCO[C@@H]1CCCC[C@H]1C.
What is the InChIKey of N-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide?
The InChIKey is SIKHHCJUVZSQIF-RDTXWAMCSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-14-7-3-6-10-18(14)25-12-11-21-19(23)13-22-15(2)16-8-4-5-9-17(16)20(22)24/h4-5,8-9,14,18H,2-3,6-7,10-13H2,1H3,(H,21,23)/t14-,18-/m1/s1.
What are the key properties of N-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide?
N-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide has a molecular weight of 342.44 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide is sourced from PubChem (CID 94122073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).