N-[(3-cyclohexyloxyphenyl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide

C23H30N2O4 — CID 86941957

IUPACN-[(3-cyclohexyloxyphenyl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
SMILESO=C(CN1C(=O)C2CCCCC2C1=O)NCc1cccc(OC2CCCCC2)c1
InChIInChI=1S/C23H30N2O4/c26-21(15-25-22(27)19-11-4-5-12-20(19)23(25)28)24-14-16-7-6-10-18(13-16)29-17-8-2-1-3-9-17/h6-7,10,13,17,19-20H,1-5,8-9,11-12,14-15H2,(H,24,26)
InChIKeyRCEYWYABSIBCNM-UHFFFAOYSA-N
MW398.50 g/mol
LogP3.19
Rot. Bonds6

About N-[(3-cyclohexyloxyphenyl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide

N-[(3-cyclohexyloxyphenyl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide (PubChem CID 86941957) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is N-[(3-cyclohexyloxyphenyl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-[(3-cyclohexyloxyphenyl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
PubChem CID86941957
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC NameN-[(3-cyclohexyloxyphenyl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
SMILESO=C(CN1C(=O)C2CCCCC2C1=O)NCc1cccc(OC2CCCCC2)c1
InChIInChI=1S/C23H30N2O4/c26-21(15-25-22(27)19-11-4-5-12-20(19)23(25)28)24-14-16-7-6-10-18(13-16)29-17-8-2-1-3-9-17/h6-7,10,13,17,19-20H,1-5,8-9,11-12,14-15H2,(H,24,26)
InChIKeyRCEYWYABSIBCNM-UHFFFAOYSA-N
XLogP3.19
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3-phenoxyphenyl)methyl]acetamide
CID 39577030
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3-phenoxyphenyl)methyl]acetamide
CID 51656467
N-[(3-cyclohexyloxyphenyl)methyl]-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide
CID 86783847
N-[(3-cyclohexyloxyphenyl)methyl]cyclopentanecarboxamide
CID 86941906
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(3-phenoxyphenyl)methyl]propanamide
CID 55688806
N-[(3-cyclohexyloxyphenyl)methyl]-2-thiophen-2-ylacetamide
CID 86941859
N-[(3-cyclohexyloxyphenyl)methyl]-3-(furan-2-yl)propanamide
CID 86941840
1-[(3-cyclohexyloxyphenyl)methyl]-3-(2-hydroxycyclohexyl)urea
CID 86943887
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 51232557
N-[(3-cyclohexyloxyphenyl)methyl]-4-ethylpiperazine-1-carboxamide
CID 86943869
N-[(3-cycloheptyloxyphenyl)methyl]cyclopropanamine
CID 82927729
1-[(4-cyanophenyl)methyl]-3-[(3-cyclohexyloxyphenyl)methyl]urea
CID 86943146

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyclohexyloxyphenyl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide?
The IUPAC name of N-[(3-cyclohexyloxyphenyl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide (CID 86941957) is N-[(3-cyclohexyloxyphenyl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide.
What is the SMILES notation for N-[(3-cyclohexyloxyphenyl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide?
The canonical SMILES for N-[(3-cyclohexyloxyphenyl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide is O=C(CN1C(=O)C2CCCCC2C1=O)NCc1cccc(OC2CCCCC2)c1.
What is the InChIKey of N-[(3-cyclohexyloxyphenyl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide?
The InChIKey is RCEYWYABSIBCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4/c26-21(15-25-22(27)19-11-4-5-12-20(19)23(25)28)24-14-16-7-6-10-18(13-16)29-17-8-2-1-3-9-17/h6-7,10,13,17,19-20H,1-5,8-9,11-12,14-15H2,(H,24,26).
What are the key properties of N-[(3-cyclohexyloxyphenyl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide?
N-[(3-cyclohexyloxyphenyl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide has a molecular weight of 398.50 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyclohexyloxyphenyl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide is sourced from PubChem (CID 86941957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).