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

C25H36N4O3 — CID 60544904

IUPACN-[4-(4-benzylpiperazin-1-yl)butyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
SMILESO=C(CN1C(=O)C2CCCCC2C1=O)NCCCCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H36N4O3/c30-23(19-29-24(31)21-10-4-5-11-22(21)25(29)32)26-12-6-7-13-27-14-16-28(17-15-27)18-20-8-2-1-3-9-20/h1-3,8-9,21-22H,4-7,10-19H2,(H,26,30)
InChIKeyGBMZFOGPGVGDEE-UHFFFAOYSA-N
MW440.59 g/mol
LogP1.88
Rot. Bonds9

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

N-[4-(4-benzylpiperazin-1-yl)butyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide (PubChem CID 60544904) has the molecular formula C25H36N4O3 and a molecular weight of 440.59 g/mol. Its IUPAC name is N-[4-(4-benzylpiperazin-1-yl)butyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-[4-(4-benzylpiperazin-1-yl)butyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
PubChem CID60544904
Molecular FormulaC25H36N4O3
Molecular Weight440.59 g/mol
Exact Mass440.28
IUPAC NameN-[4-(4-benzylpiperazin-1-yl)butyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
SMILESO=C(CN1C(=O)C2CCCCC2C1=O)NCCCCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H36N4O3/c30-23(19-29-24(31)21-10-4-5-11-22(21)25(29)32)26-12-6-7-13-27-14-16-28(17-15-27)18-20-8-2-1-3-9-20/h1-3,8-9,21-22H,4-7,10-19H2,(H,26,30)
InChIKeyGBMZFOGPGVGDEE-UHFFFAOYSA-N
XLogP1.88
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3,3-diphenylpropyl)acetamide
CID 7935615
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 51232557
N-[4-(4-benzylpiperazin-1-yl)butyl]-2-(4-oxo-1,3-thiazolidin-3-yl)acetamide
CID 55934028
N-[4-(4-benzylpiperazin-1-yl)butyl]-2-(methylamino)acetamide
CID 120703889
(3aS,7aS)-2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 8713466
N-[4-(4-benzylpiperazin-1-yl)butyl]-2-(tetrazol-1-yl)acetamide
CID 60559251
2-[3-(4-benzyl-1,4-diazepan-1-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 51279435
N-(3-aminopropyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide;hydrochloride
CID 119408225
4-amino-N-[3-(4-benzylpiperazin-1-yl)propyl]butanamide;trihydrochloride
CID 119902006
2-(4-benzylpiperazin-1-yl)-N-(cyclohexylmethyl)acetamide
CID 31127901
1-[3-(4-benzylpiperazin-1-yl)propyl]-3-(2-hydroxyethyl)urea
CID 110894265
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3-phenoxyphenyl)methyl]acetamide
CID 51656467

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzylpiperazin-1-yl)butyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide?
The IUPAC name of N-[4-(4-benzylpiperazin-1-yl)butyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide (CID 60544904) is N-[4-(4-benzylpiperazin-1-yl)butyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide.
What is the SMILES notation for N-[4-(4-benzylpiperazin-1-yl)butyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide?
The canonical SMILES for N-[4-(4-benzylpiperazin-1-yl)butyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide is O=C(CN1C(=O)C2CCCCC2C1=O)NCCCCN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-[4-(4-benzylpiperazin-1-yl)butyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide?
The InChIKey is GBMZFOGPGVGDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O3/c30-23(19-29-24(31)21-10-4-5-11-22(21)25(29)32)26-12-6-7-13-27-14-16-28(17-15-27)18-20-8-2-1-3-9-20/h1-3,8-9,21-22H,4-7,10-19H2,(H,26,30).
What are the key properties of N-[4-(4-benzylpiperazin-1-yl)butyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide?
N-[4-(4-benzylpiperazin-1-yl)butyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide has a molecular weight of 440.59 g/mol, XLogP of 1.88, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzylpiperazin-1-yl)butyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide is sourced from PubChem (CID 60544904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).