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

C18H25ClN4O3 — CID 172915587

IUPAC3-[5-(5-aminopentyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride
SMILESCl.Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCCCCN)cc21
InChIInChI=1S/C18H24N4O3.ClH/c1-21-15-11-12(5-3-2-4-10-19)6-7-13(15)22(18(21)25)14-8-9-16(23)20-17(14)24;/h6-7,11,14H,2-5,8-10,19H2,1H3,(H,20,23,24);1H
InChIKeyBPTOHJNHHLVZQX-UHFFFAOYSA-N
MW380.88 g/mol
LogP1.41
Rot. Bonds6

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

3-[5-(5-aminopentyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride (PubChem CID 172915587) has the molecular formula C18H25ClN4O3 and a molecular weight of 380.88 g/mol. Its IUPAC name is 3-[5-(5-aminopentyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride.

Molecular Properties

Compound Name3-[5-(5-aminopentyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride
PubChem CID172915587
Molecular FormulaC18H25ClN4O3
Molecular Weight380.88 g/mol
Exact Mass380.16
IUPAC Name3-[5-(5-aminopentyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride
SMILESCl.Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCCCCN)cc21
InChIInChI=1S/C18H24N4O3.ClH/c1-21-15-11-12(5-3-2-4-10-19)6-7-13(15)22(18(21)25)14-8-9-16(23)20-17(14)24;/h6-7,11,14H,2-5,8-10,19H2,1H3,(H,20,23,24);1H
InChIKeyBPTOHJNHHLVZQX-UHFFFAOYSA-N
XLogP1.41
TPSA99.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[2-(2-aminoethoxy)ethoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride
CID 167712757
3-[5-(aminomethyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride
CID 171934885
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-ethyl-3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione
CID 138727888
3-[5-[5-[(4-amino-3-fluorophenyl)methyl-methylamino]pentyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 156860437
2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]acetic acid
CID 155189429
butyl N-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptyl]carbamate
CID 174216125
3-[3-methyl-5-[2-(3-methylcyclobutyl)oxyethyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 167663755
3-[3-methyl-5-[2-[3-(methylamino)propoxy]ethyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 138694132
(4S,5R)-4-amino-5-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butyl]phenyl]methoxy]hexanamide
CID 166012898
3-[5-[3-[1-[(2S)-2-amino-3-(3,4-difluorophenyl)propanoyl]piperidin-4-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride
CID 163252848

Frequently Asked Questions

What is the IUPAC name of 3-[5-(5-aminopentyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride?
The IUPAC name of 3-[5-(5-aminopentyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride (CID 172915587) is 3-[5-(5-aminopentyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride.
What is the SMILES notation for 3-[5-(5-aminopentyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride?
The canonical SMILES for 3-[5-(5-aminopentyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride is Cl.Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCCCCN)cc21.
What is the InChIKey of 3-[5-(5-aminopentyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride?
The InChIKey is BPTOHJNHHLVZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3.ClH/c1-21-15-11-12(5-3-2-4-10-19)6-7-13(15)22(18(21)25)14-8-9-16(23)20-17(14)24;/h6-7,11,14H,2-5,8-10,19H2,1H3,(H,20,23,24);1H.
What are the key properties of 3-[5-(5-aminopentyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride?
3-[5-(5-aminopentyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride has a molecular weight of 380.88 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(5-aminopentyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride is sourced from PubChem (CID 172915587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).