3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]-1-methyl-1-[2-(methylamino)ethyl]urea;hydrochloride

C19H26ClN5O4 — CID 167986460

IUPAC3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]-1-methyl-1-[2-(methylamino)ethyl]urea;hydrochloride
SMILESCNCCN(C)C(=O)NCc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2.Cl
InChIInChI=1S/C19H25N5O4.ClH/c1-20-7-8-23(2)19(28)21-10-12-3-4-13-11-24(18(27)14(13)9-12)15-5-6-16(25)22-17(15)26;/h3-4,9,15,20H,5-8,10-11H2,1-2H3,(H,21,28)(H,22,25,26);1H
InChIKeyDPYGMFHDLQMKCA-UHFFFAOYSA-N
MW423.90 g/mol
LogP0.23
Rot. Bonds6

About 3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]-1-methyl-1-[2-(methylamino)ethyl]urea;hydrochloride

3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]-1-methyl-1-[2-(methylamino)ethyl]urea;hydrochloride (PubChem CID 167986460) has the molecular formula C19H26ClN5O4 and a molecular weight of 423.90 g/mol. Its IUPAC name is 3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]-1-methyl-1-[2-(methylamino)ethyl]urea;hydrochloride.

Molecular Properties

Compound Name3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]-1-methyl-1-[2-(methylamino)ethyl]urea;hydrochloride
PubChem CID167986460
Molecular FormulaC19H26ClN5O4
Molecular Weight423.90 g/mol
Exact Mass423.17
IUPAC Name3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]-1-methyl-1-[2-(methylamino)ethyl]urea;hydrochloride
SMILESCNCCN(C)C(=O)NCc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2.Cl
InChIInChI=1S/C19H25N5O4.ClH/c1-20-7-8-23(2)19(28)21-10-12-3-4-13-11-24(18(27)14(13)9-12)15-5-6-16(25)22-17(15)26;/h3-4,9,15,20H,5-8,10-11H2,1-2H3,(H,21,28)(H,22,25,26);1H
InChIKeyDPYGMFHDLQMKCA-UHFFFAOYSA-N
XLogP0.23
TPSA110.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]-1-methyl-1-[2-(methylamino)ethyl]urea;hydrochloride with MolForge

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Related Compounds

3-[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167717842
3-[5-[[methyl-[4-(methylamino)butyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167739807
3-[5-[[1-(methylamino)propan-2-ylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167733544
3-[5-[[2-(2-hydroxypropylamino)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167732964
(3-methoxycyclobutyl) N-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]methyl]carbamate
CID 175885219
3-[5-[[[(2S)-2-aminobutyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167730010
3-[5-[(2-aminobutylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718983
(2,2-difluorocyclobutyl)methyl N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]carbamate
CID 170268583
1-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea
CID 166425799
N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]-4-oxo-1H-pyridine-3-carboxamide
CID 166425784
3-[5-[[[4-(2-aminopropyl)phenyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167723315
3-[5-[[(3-amino-2,2,4,4-tetramethylcyclobutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718424

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]-1-methyl-1-[2-(methylamino)ethyl]urea;hydrochloride?
The IUPAC name of 3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]-1-methyl-1-[2-(methylamino)ethyl]urea;hydrochloride (CID 167986460) is 3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]-1-methyl-1-[2-(methylamino)ethyl]urea;hydrochloride.
What is the SMILES notation for 3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]-1-methyl-1-[2-(methylamino)ethyl]urea;hydrochloride?
The canonical SMILES for 3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]-1-methyl-1-[2-(methylamino)ethyl]urea;hydrochloride is CNCCN(C)C(=O)NCc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2.Cl.
What is the InChIKey of 3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]-1-methyl-1-[2-(methylamino)ethyl]urea;hydrochloride?
The InChIKey is DPYGMFHDLQMKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O4.ClH/c1-20-7-8-23(2)19(28)21-10-12-3-4-13-11-24(18(27)14(13)9-12)15-5-6-16(25)22-17(15)26;/h3-4,9,15,20H,5-8,10-11H2,1-2H3,(H,21,28)(H,22,25,26);1H.
What are the key properties of 3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]-1-methyl-1-[2-(methylamino)ethyl]urea;hydrochloride?
3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]-1-methyl-1-[2-(methylamino)ethyl]urea;hydrochloride has a molecular weight of 423.90 g/mol, XLogP of 0.23, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]-1-methyl-1-[2-(methylamino)ethyl]urea;hydrochloride is sourced from PubChem (CID 167986460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).