3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]propanamide

C22H30N4O4 — CID 46456841

IUPAC3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]propanamide
SMILESCC(C)NC(=O)Nc1ccc(CNC(=O)CCN2C(=O)C3CCCCC3C2=O)cc1
InChIInChI=1S/C22H30N4O4/c1-14(2)24-22(30)25-16-9-7-15(8-10-16)13-23-19(27)11-12-26-20(28)17-5-3-4-6-18(17)21(26)29/h7-10,14,17-18H,3-6,11-13H2,1-2H3,(H,23,27)(H2,24,25,30)
InChIKeyPUAYDGLHYUOINQ-UHFFFAOYSA-N
MW414.51 g/mol
LogP2.40
Rot. Bonds7

About 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]propanamide

3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]propanamide (PubChem CID 46456841) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]propanamide.

Molecular Properties

Compound Name3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]propanamide
PubChem CID46456841
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC Name3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]propanamide
SMILESCC(C)NC(=O)Nc1ccc(CNC(=O)CCN2C(=O)C3CCCCC3C2=O)cc1
InChIInChI=1S/C22H30N4O4/c1-14(2)24-22(30)25-16-9-7-15(8-10-16)13-23-19(27)11-12-26-20(28)17-5-3-4-6-18(17)21(26)29/h7-10,14,17-18H,3-6,11-13H2,1-2H3,(H,23,27)(H2,24,25,30)
InChIKeyPUAYDGLHYUOINQ-UHFFFAOYSA-N
XLogP2.40
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(dimethylamino)phenyl]methyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 51207782
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]propanamide
CID 46461564
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-acetamidophenyl)propanamide
CID 2583117
2-(cyclopropylmethylamino)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]acetamide
CID 119730358
3-(3-ethyl-2-oxobenzimidazol-1-yl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]propanamide
CID 55694075
N-[4-(cyanomethyl)phenyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 84965874
2-acetamido-2-cyclopentyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]acetamide
CID 51123302
(2R)-2-acetamido-2-cyclopentyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]acetamide
CID 52511671
3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
CID 9483290
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-methylsulfonylphenyl)propanamide
CID 9111820
N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-pyrrolidin-2-ylacetamide
CID 119730376
2-cyclopent-2-en-1-yl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]acetamide
CID 46456745

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]propanamide?
The IUPAC name of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]propanamide (CID 46456841) is 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]propanamide.
What is the SMILES notation for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]propanamide?
The canonical SMILES for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]propanamide is CC(C)NC(=O)Nc1ccc(CNC(=O)CCN2C(=O)C3CCCCC3C2=O)cc1.
What is the InChIKey of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]propanamide?
The InChIKey is PUAYDGLHYUOINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4/c1-14(2)24-22(30)25-16-9-7-15(8-10-16)13-23-19(27)11-12-26-20(28)17-5-3-4-6-18(17)21(26)29/h7-10,14,17-18H,3-6,11-13H2,1-2H3,(H,23,27)(H2,24,25,30).
What are the key properties of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]propanamide?
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]propanamide has a molecular weight of 414.51 g/mol, XLogP of 2.40, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]propanamide is sourced from PubChem (CID 46456841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).