2-[4-[[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]piperazin-1-yl]-N-(2-chlorophenyl)acetamide

C21H25ClN4O3 — CID 51608553

IUPAC2-[4-[[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]piperazin-1-yl]-N-(2-chlorophenyl)acetamide
SMILESO=C(CN1CCN(CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)CC1)Nc1ccccc1Cl
InChIInChI=1S/C21H25ClN4O3/c22-17-7-3-4-8-18(17)23-19(27)13-24-9-11-25(12-10-24)14-26-20(28)15-5-1-2-6-16(15)21(26)29/h1-4,7-8,15-16H,5-6,9-14H2,(H,23,27)/t15-,16+
InChIKeyRORWWZNIZJZBRR-IYBDPMFKSA-N
MW416.91 g/mol
LogP1.80
Rot. Bonds5

About 2-[4-[[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]piperazin-1-yl]-N-(2-chlorophenyl)acetamide

2-[4-[[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]piperazin-1-yl]-N-(2-chlorophenyl)acetamide (PubChem CID 51608553) has the molecular formula C21H25ClN4O3 and a molecular weight of 416.91 g/mol. Its IUPAC name is 2-[4-[[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]piperazin-1-yl]-N-(2-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-[[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]piperazin-1-yl]-N-(2-chlorophenyl)acetamide
PubChem CID51608553
Molecular FormulaC21H25ClN4O3
Molecular Weight416.91 g/mol
Exact Mass416.16
IUPAC Name2-[4-[[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]piperazin-1-yl]-N-(2-chlorophenyl)acetamide
SMILESO=C(CN1CCN(CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)CC1)Nc1ccccc1Cl
InChIInChI=1S/C21H25ClN4O3/c22-17-7-3-4-8-18(17)23-19(27)13-24-9-11-25(12-10-24)14-26-20(28)15-5-1-2-6-16(15)21(26)29/h1-4,7-8,15-16H,5-6,9-14H2,(H,23,27)/t15-,16+
InChIKeyRORWWZNIZJZBRR-IYBDPMFKSA-N
XLogP1.80
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-chlorophenyl)-2-pyrrolidin-1-ylacetamide;hydrochloride
CID 24832355
2-(azepan-1-yl)-N-(2-chlorophenyl)acetamide
CID 2070988
N-[2-(2-chloroanilino)-2-oxoethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-methylacetamide
CID 4787114
N-(2-chlorophenyl)-2-(4-methylpiperazin-1-yl)acetamide
CID 22197633
2-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-methylamino]-N-(2-chlorophenyl)acetamide
CID 11924414
2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-chlorophenyl)acetamide
CID 2708226
N-(2-chlorophenyl)-2-[4-(2-chlorophenyl)piperazin-1-yl]acetamide
CID 2608315
N-(2-chlorophenyl)-2-(4-prop-2-ynylpiperazin-1-yl)acetamide
CID 47109715
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-hydroxyphenyl)acetamide
CID 51531541
2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-(2-methylphenyl)acetamide
CID 29161450
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-pyrrolidin-1-ylphenyl)acetamide
CID 98347786
N-(2-chlorophenyl)-2-[4-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]piperazin-1-yl]acetamide
CID 29161558

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]piperazin-1-yl]-N-(2-chlorophenyl)acetamide?
The IUPAC name of 2-[4-[[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]piperazin-1-yl]-N-(2-chlorophenyl)acetamide (CID 51608553) is 2-[4-[[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]piperazin-1-yl]-N-(2-chlorophenyl)acetamide.
What is the SMILES notation for 2-[4-[[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]piperazin-1-yl]-N-(2-chlorophenyl)acetamide?
The canonical SMILES for 2-[4-[[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]piperazin-1-yl]-N-(2-chlorophenyl)acetamide is O=C(CN1CCN(CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)CC1)Nc1ccccc1Cl.
What is the InChIKey of 2-[4-[[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]piperazin-1-yl]-N-(2-chlorophenyl)acetamide?
The InChIKey is RORWWZNIZJZBRR-IYBDPMFKSA-N. The full InChI is InChI=1S/C21H25ClN4O3/c22-17-7-3-4-8-18(17)23-19(27)13-24-9-11-25(12-10-24)14-26-20(28)15-5-1-2-6-16(15)21(26)29/h1-4,7-8,15-16H,5-6,9-14H2,(H,23,27)/t15-,16+.
What are the key properties of 2-[4-[[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]piperazin-1-yl]-N-(2-chlorophenyl)acetamide?
2-[4-[[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]piperazin-1-yl]-N-(2-chlorophenyl)acetamide has a molecular weight of 416.91 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]piperazin-1-yl]-N-(2-chlorophenyl)acetamide is sourced from PubChem (CID 51608553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).