5-[3-(1-aminoethyl)piperidine-1-carbonyl]-2-butylisoindole-1,3-dione

C20H27N3O3 — CID 119595940

IUPAC5-[3-(1-aminoethyl)piperidine-1-carbonyl]-2-butylisoindole-1,3-dione
SMILESCCCCN1C(=O)c2ccc(C(=O)N3CCCC(C(C)N)C3)cc2C1=O
InChIInChI=1S/C20H27N3O3/c1-3-4-10-23-19(25)16-8-7-14(11-17(16)20(23)26)18(24)22-9-5-6-15(12-22)13(2)21/h7-8,11,13,15H,3-6,9-10,12,21H2,1-2H3
InChIKeyHEKMLIRSIWCTHS-UHFFFAOYSA-N
MW357.45 g/mol
LogP2.28
Rot. Bonds5

About 5-[3-(1-aminoethyl)piperidine-1-carbonyl]-2-butylisoindole-1,3-dione

5-[3-(1-aminoethyl)piperidine-1-carbonyl]-2-butylisoindole-1,3-dione (PubChem CID 119595940) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 5-[3-(1-aminoethyl)piperidine-1-carbonyl]-2-butylisoindole-1,3-dione.

Molecular Properties

Compound Name5-[3-(1-aminoethyl)piperidine-1-carbonyl]-2-butylisoindole-1,3-dione
PubChem CID119595940
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name5-[3-(1-aminoethyl)piperidine-1-carbonyl]-2-butylisoindole-1,3-dione
SMILESCCCCN1C(=O)c2ccc(C(=O)N3CCCC(C(C)N)C3)cc2C1=O
InChIInChI=1S/C20H27N3O3/c1-3-4-10-23-19(25)16-8-7-14(11-17(16)20(23)26)18(24)22-9-5-6-15(12-22)13(2)21/h7-8,11,13,15H,3-6,9-10,12,21H2,1-2H3
InChIKeyHEKMLIRSIWCTHS-UHFFFAOYSA-N
XLogP2.28
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[3-(1-aminoethyl)piperidine-1-carbonyl]-2-butylisoindole-1,3-dione with MolForge

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Related Compounds

5-[(3R)-3-aminopyrrolidine-1-carbonyl]-2-butylisoindole-1,3-dione
CID 119412569
2-butyl-5-[4-(methylamino)piperidine-1-carbonyl]isoindole-1,3-dione
CID 119563122
2-butyl-5-[4-(3-methylbutyl)piperazine-1-carbonyl]isoindole-1,3-dione
CID 55848519
[3-(1-aminoethyl)piperidin-1-yl]-(4-butoxyphenyl)methanone;hydrochloride
CID 119593799
2-butyl-5-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]isoindole-1,3-dione
CID 112799563
[3-(1-aminoethyl)piperidin-1-yl]-(4-butoxy-3-ethoxyphenyl)methanone;hydrochloride
CID 119594830
[3-(1-aminoethyl)piperidin-1-yl]-(4-butoxy-3-methoxyphenyl)methanone;hydrochloride
CID 119594927
2-[2-[3-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione
CID 119595018
2-[2-[3-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-5-methylisoindole-1,3-dione
CID 119593987
4-[3-(1-aminoethyl)piperidine-1-carbonyl]-1-methylpyridin-2-one
CID 103793684
2-butyl-5-[4-(ethylaminomethyl)piperidine-1-carbonyl]isoindole-1,3-dione;hydrochloride
CID 119647488
2-butyl-5-[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]isoindole-1,3-dione
CID 75392247

Frequently Asked Questions

What is the IUPAC name of 5-[3-(1-aminoethyl)piperidine-1-carbonyl]-2-butylisoindole-1,3-dione?
The IUPAC name of 5-[3-(1-aminoethyl)piperidine-1-carbonyl]-2-butylisoindole-1,3-dione (CID 119595940) is 5-[3-(1-aminoethyl)piperidine-1-carbonyl]-2-butylisoindole-1,3-dione.
What is the SMILES notation for 5-[3-(1-aminoethyl)piperidine-1-carbonyl]-2-butylisoindole-1,3-dione?
The canonical SMILES for 5-[3-(1-aminoethyl)piperidine-1-carbonyl]-2-butylisoindole-1,3-dione is CCCCN1C(=O)c2ccc(C(=O)N3CCCC(C(C)N)C3)cc2C1=O.
What is the InChIKey of 5-[3-(1-aminoethyl)piperidine-1-carbonyl]-2-butylisoindole-1,3-dione?
The InChIKey is HEKMLIRSIWCTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-3-4-10-23-19(25)16-8-7-14(11-17(16)20(23)26)18(24)22-9-5-6-15(12-22)13(2)21/h7-8,11,13,15H,3-6,9-10,12,21H2,1-2H3.
What are the key properties of 5-[3-(1-aminoethyl)piperidine-1-carbonyl]-2-butylisoindole-1,3-dione?
5-[3-(1-aminoethyl)piperidine-1-carbonyl]-2-butylisoindole-1,3-dione has a molecular weight of 357.45 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1-aminoethyl)piperidine-1-carbonyl]-2-butylisoindole-1,3-dione is sourced from PubChem (CID 119595940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).