3-[6-[[(4-amino-2-methylidenebutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C19H24N4O3 — CID 167733639

IUPAC3-[6-[[(4-amino-2-methylidenebutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC=C(CCN)CNCc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C19H24N4O3/c1-12(6-7-20)9-21-10-13-2-3-15-14(8-13)11-23(19(15)26)16-4-5-17(24)22-18(16)25/h2-3,8,16,21H,1,4-7,9-11,20H2,(H,22,24,25)
InChIKeyNSGKOVPSLJBIMF-UHFFFAOYSA-N
MW356.43 g/mol
LogP0.44
Rot. Bonds7

About 3-[6-[[(4-amino-2-methylidenebutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[[(4-amino-2-methylidenebutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167733639) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is 3-[6-[[(4-amino-2-methylidenebutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[[(4-amino-2-methylidenebutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167733639
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name3-[6-[[(4-amino-2-methylidenebutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC=C(CCN)CNCc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C19H24N4O3/c1-12(6-7-20)9-21-10-13-2-3-15-14(8-13)11-23(19(15)26)16-4-5-17(24)22-18(16)25/h2-3,8,16,21H,1,4-7,9-11,20H2,(H,22,24,25)
InChIKeyNSGKOVPSLJBIMF-UHFFFAOYSA-N
XLogP0.44
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[6-[[(4-amino-2-methylidenebutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

3-[6-[[[3-(aminomethyl)phenyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167730252
3-[6-[[2-(3-aminopropoxy)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736385
3-[7-[[(4-amino-2-methylidenebutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167731522
3-[6-[amino(dideuterio)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156629005
3-[6-[[[3-(methylaminomethyl)phenyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736958
3-[5-[[3-(aminomethyl)but-3-enylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167729891
3-[6-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;methanesulfonic acid
CID 86630765
[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylurea
CID 131740402
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]formamide
CID 130219683
3-[3-oxo-6-[[(2-oxo-2-piperazin-1-ylethyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715892
3-[6-[[2-(ethylamino)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736726
3-[6-[[[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167719490

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(4-amino-2-methylidenebutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[[(4-amino-2-methylidenebutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167733639) is 3-[6-[[(4-amino-2-methylidenebutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[[(4-amino-2-methylidenebutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[[(4-amino-2-methylidenebutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is C=C(CCN)CNCc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 3-[6-[[(4-amino-2-methylidenebutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is NSGKOVPSLJBIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-12(6-7-20)9-21-10-13-2-3-15-14(8-13)11-23(19(15)26)16-4-5-17(24)22-18(16)25/h2-3,8,16,21H,1,4-7,9-11,20H2,(H,22,24,25).
What are the key properties of 3-[6-[[(4-amino-2-methylidenebutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[[(4-amino-2-methylidenebutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 356.43 g/mol, XLogP of 0.44, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(4-amino-2-methylidenebutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167733639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).