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

C22H29N3O3 — CID 128925593

IUPACN-[2-(azepan-1-yl)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
SMILESO=C(CN1C(=O)C2CCCCC2C1=O)Nc1ccccc1N1CCCCCC1
InChIInChI=1S/C22H29N3O3/c26-20(15-25-21(27)16-9-3-4-10-17(16)22(25)28)23-18-11-5-6-12-19(18)24-13-7-1-2-8-14-24/h5-6,11-12,16-17H,1-4,7-10,13-15H2,(H,23,26)
InChIKeyOVZJEDOTAAZJQK-UHFFFAOYSA-N
MW383.49 g/mol
LogP3.18
Rot. Bonds4

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

N-[2-(azepan-1-yl)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide (PubChem CID 128925593) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
PubChem CID128925593
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC NameN-[2-(azepan-1-yl)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
SMILESO=C(CN1C(=O)C2CCCCC2C1=O)Nc1ccccc1N1CCCCCC1
InChIInChI=1S/C22H29N3O3/c26-20(15-25-21(27)16-9-3-4-10-17(16)22(25)28)23-18-11-5-6-12-19(18)24-13-7-1-2-8-14-24/h5-6,11-12,16-17H,1-4,7-10,13-15H2,(H,23,26)
InChIKeyOVZJEDOTAAZJQK-UHFFFAOYSA-N
XLogP3.18
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2-(azepan-1-yl)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-pyrrolidin-1-ylphenyl)acetamide
CID 98347786
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-pyrrolidin-1-ylphenyl)propanamide
CID 2714752
2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-chlorophenyl)acetamide
CID 2708226
3-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]amino]-4-piperidin-1-ylbenzamide
CID 51631214
2-[2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]phenyl]acetic acid
CID 119218493
N-(2,3-dichlorophenyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
CID 51140712
N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
CID 47025805
2-(cyclopentylamino)-N-(2-piperidin-1-ylphenyl)acetamide
CID 43816730
2-(3-oxo-1,4-benzothiazin-4-yl)-N-(2-piperidin-1-ylphenyl)acetamide
CID 51195953
2-(2-oxoazepan-1-yl)-N-(2-pyrrolidin-1-ylphenyl)acetamide
CID 30583518
N-[2-(azepan-1-yl)phenyl]-2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 30656543
N-(2-piperidin-1-ylphenyl)propanamide
CID 960826

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide?
The IUPAC name of N-[2-(azepan-1-yl)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide (CID 128925593) is N-[2-(azepan-1-yl)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide.
What is the SMILES notation for N-[2-(azepan-1-yl)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide?
The canonical SMILES for N-[2-(azepan-1-yl)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide is O=C(CN1C(=O)C2CCCCC2C1=O)Nc1ccccc1N1CCCCCC1.
What is the InChIKey of N-[2-(azepan-1-yl)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide?
The InChIKey is OVZJEDOTAAZJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c26-20(15-25-21(27)16-9-3-4-10-17(16)22(25)28)23-18-11-5-6-12-19(18)24-13-7-1-2-8-14-24/h5-6,11-12,16-17H,1-4,7-10,13-15H2,(H,23,26).
What are the key properties of N-[2-(azepan-1-yl)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide?
N-[2-(azepan-1-yl)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide has a molecular weight of 383.49 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide is sourced from PubChem (CID 128925593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).