3-[5-[3-[2-(2-aminoethoxy)ethoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride

C20H29ClN4O5 — CID 167712757

IUPAC3-[5-[3-[2-(2-aminoethoxy)ethoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride
SMILESCl.Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCCOCCOCCN)cc21
InChIInChI=1S/C20H28N4O5.ClH/c1-23-17-13-14(3-2-9-28-11-12-29-10-8-21)4-5-15(17)24(20(23)27)16-6-7-18(25)22-19(16)26;/h4-5,13,16H,2-3,6-12,21H2,1H3,(H,22,25,26);1H
InChIKeyGLADHPJESZWPAW-UHFFFAOYSA-N
MW440.93 g/mol
LogP0.66
Rot. Bonds10

About 3-[5-[3-[2-(2-aminoethoxy)ethoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride

3-[5-[3-[2-(2-aminoethoxy)ethoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride (PubChem CID 167712757) has the molecular formula C20H29ClN4O5 and a molecular weight of 440.93 g/mol. Its IUPAC name is 3-[5-[3-[2-(2-aminoethoxy)ethoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride.

Molecular Properties

Compound Name3-[5-[3-[2-(2-aminoethoxy)ethoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride
PubChem CID167712757
Molecular FormulaC20H29ClN4O5
Molecular Weight440.93 g/mol
Exact Mass440.18
IUPAC Name3-[5-[3-[2-(2-aminoethoxy)ethoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride
SMILESCl.Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCCOCCOCCN)cc21
InChIInChI=1S/C20H28N4O5.ClH/c1-23-17-13-14(3-2-9-28-11-12-29-10-8-21)4-5-15(17)24(20(23)27)16-6-7-18(25)22-19(16)26;/h4-5,13,16H,2-3,6-12,21H2,1H3,(H,22,25,26);1H
InChIKeyGLADHPJESZWPAW-UHFFFAOYSA-N
XLogP0.66
TPSA117.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.93
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

3-[5-[3-(3-aminopropoxy)propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 138694549
3-[5-[3-[3-(3-aminopropoxy)-2,2-dimethylpropoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride
CID 138695722
3-[5-(5-aminopentyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride
CID 172915587
2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]acetic acid
CID 155189429
3-[5-(aminomethyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride
CID 171934885
3-[3-methyl-5-[2-[3-(methylamino)propoxy]ethyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 138694132
butyl N-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptyl]carbamate
CID 174216125
3-(5-ethyl-3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione
CID 138727888
3-[3-methyl-5-[2-(3-methylcyclobutyl)oxyethyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 167663755
(4S,5R)-4-amino-5-[[4-[3-[7-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]heptoxy]propyl]phenyl]methoxy]hexanamide
CID 155189962
3-[5-[5-[(4-amino-3-fluorophenyl)methyl-methylamino]pentyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 156860437
2-tert-butyl-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxymethyl]piperidine-1-carboxylic acid
CID 138694747

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-[2-(2-aminoethoxy)ethoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride?
The IUPAC name of 3-[5-[3-[2-(2-aminoethoxy)ethoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride (CID 167712757) is 3-[5-[3-[2-(2-aminoethoxy)ethoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride.
What is the SMILES notation for 3-[5-[3-[2-(2-aminoethoxy)ethoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride?
The canonical SMILES for 3-[5-[3-[2-(2-aminoethoxy)ethoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride is Cl.Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCCOCCOCCN)cc21.
What is the InChIKey of 3-[5-[3-[2-(2-aminoethoxy)ethoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride?
The InChIKey is GLADHPJESZWPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O5.ClH/c1-23-17-13-14(3-2-9-28-11-12-29-10-8-21)4-5-15(17)24(20(23)27)16-6-7-18(25)22-19(16)26;/h4-5,13,16H,2-3,6-12,21H2,1H3,(H,22,25,26);1H.
What are the key properties of 3-[5-[3-[2-(2-aminoethoxy)ethoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride?
3-[5-[3-[2-(2-aminoethoxy)ethoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride has a molecular weight of 440.93 g/mol, XLogP of 0.66, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-[2-(2-aminoethoxy)ethoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride is sourced from PubChem (CID 167712757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).