N-[[1-(dimethylamino)cycloheptyl]methyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide

C20H31N3O3 — CID 46813310

IUPACN-[[1-(dimethylamino)cycloheptyl]methyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
SMILESCN(C)C1(CNC(=O)CN2C(=O)C3CC=CCC3C2=O)CCCCCC1
InChIInChI=1S/C20H31N3O3/c1-22(2)20(11-7-3-4-8-12-20)14-21-17(24)13-23-18(25)15-9-5-6-10-16(15)19(23)26/h5-6,15-16H,3-4,7-14H2,1-2H3,(H,21,24)
InChIKeyRGUQFIWFYKVKAO-UHFFFAOYSA-N
MW361.49 g/mol
LogP1.71
Rot. Bonds5

About N-[[1-(dimethylamino)cycloheptyl]methyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide

N-[[1-(dimethylamino)cycloheptyl]methyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide (PubChem CID 46813310) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is N-[[1-(dimethylamino)cycloheptyl]methyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-[[1-(dimethylamino)cycloheptyl]methyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
PubChem CID46813310
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC NameN-[[1-(dimethylamino)cycloheptyl]methyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
SMILESCN(C)C1(CNC(=O)CN2C(=O)C3CC=CCC3C2=O)CCCCCC1
InChIInChI=1S/C20H31N3O3/c1-22(2)20(11-7-3-4-8-12-20)14-21-17(24)13-23-18(25)15-9-5-6-10-16(15)19(23)26/h5-6,15-16H,3-4,7-14H2,1-2H3,(H,21,24)
InChIKeyRGUQFIWFYKVKAO-UHFFFAOYSA-N
XLogP1.71
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(dimethylamino)cycloheptyl]methyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 16559242
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-prop-2-ynylacetamide
CID 8581257
methyl 1-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]cyclohexane-1-carboxylate
CID 98354753
N-[[1-(dimethylamino)cycloheptyl]methyl]-2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 24647115
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 24537010
N-[[1-(dimethylamino)cyclopentyl]methyl]-3-oxobutanamide
CID 83109875
2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(propan-2-ylcarbamoyl)acetamide
CID 7952014
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(tert-butylcarbamoyl)acetamide
CID 7952001
6-[[1-(dimethylamino)cyclopentyl]methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 83108655
2-(2,2-difluorocyclopropyl)-N-[[1-(dimethylamino)cycloheptyl]methyl]acetamide
CID 122568972
2-[(1S)-2,2-difluorocyclopropyl]-N-[[1-(dimethylamino)cycloheptyl]methyl]acetamide
CID 125445510
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-pentan-3-ylacetamide
CID 2125233

Frequently Asked Questions

What is the IUPAC name of N-[[1-(dimethylamino)cycloheptyl]methyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide?
The IUPAC name of N-[[1-(dimethylamino)cycloheptyl]methyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide (CID 46813310) is N-[[1-(dimethylamino)cycloheptyl]methyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide.
What is the SMILES notation for N-[[1-(dimethylamino)cycloheptyl]methyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide?
The canonical SMILES for N-[[1-(dimethylamino)cycloheptyl]methyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide is CN(C)C1(CNC(=O)CN2C(=O)C3CC=CCC3C2=O)CCCCCC1.
What is the InChIKey of N-[[1-(dimethylamino)cycloheptyl]methyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide?
The InChIKey is RGUQFIWFYKVKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-22(2)20(11-7-3-4-8-12-20)14-21-17(24)13-23-18(25)15-9-5-6-10-16(15)19(23)26/h5-6,15-16H,3-4,7-14H2,1-2H3,(H,21,24).
What are the key properties of N-[[1-(dimethylamino)cycloheptyl]methyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide?
N-[[1-(dimethylamino)cycloheptyl]methyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide has a molecular weight of 361.49 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(dimethylamino)cycloheptyl]methyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide is sourced from PubChem (CID 46813310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).