3-[3-methyl-4-[3-(methylamino)propyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C17H22N4O3 — CID 138694181

IUPAC3-[3-methyl-4-[3-(methylamino)propyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCNCCCc1cccc2c1n(C)c(=O)n2C1CCC(=O)NC1=O
InChIInChI=1S/C17H22N4O3/c1-18-10-4-6-11-5-3-7-12-15(11)20(2)17(24)21(12)13-8-9-14(22)19-16(13)23/h3,5,7,13,18H,4,6,8-10H2,1-2H3,(H,19,22,23)
InChIKeyYRTPVRYYPGANRB-UHFFFAOYSA-N
MW330.39 g/mol
LogP0.47
Rot. Bonds5

About 3-[3-methyl-4-[3-(methylamino)propyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[3-methyl-4-[3-(methylamino)propyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 138694181) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is 3-[3-methyl-4-[3-(methylamino)propyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-methyl-4-[3-(methylamino)propyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
PubChem CID138694181
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name3-[3-methyl-4-[3-(methylamino)propyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCNCCCc1cccc2c1n(C)c(=O)n2C1CCC(=O)NC1=O
InChIInChI=1S/C17H22N4O3/c1-18-10-4-6-11-5-3-7-12-15(11)20(2)17(24)21(12)13-8-9-14(22)19-16(13)23/h3,5,7,13,18H,4,6,8-10H2,1-2H3,(H,19,22,23)
InChIKeyYRTPVRYYPGANRB-UHFFFAOYSA-N
XLogP0.47
TPSA85.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 50.47
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-[3-methyl-4-[[methyl-[3-(methylamino)propyl]amino]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 146599064
3-[4-(3-hydroperoxypropyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 175172491
5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentanal
CID 146599287
3-[4-[3-(3,9-diazaspiro[5.5]undecan-3-yl)propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 146599142
3-[3-methyl-4-(2-methylpropyl)-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 166800461
tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]butanoate
CID 146598344
3-[3-methyl-4-[[4-(methylamino)piperidin-1-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 138696058
tert-butyl N-[2-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethoxy]ethyl]carbamate
CID 138695774
3-[3-methyl-2-oxo-4-(4-oxo-4-piperazin-1-ylbutyl)benzimidazol-1-yl]piperidine-2,6-dione
CID 146599424
3-[4-[3-(3-amino-2-fluoropropoxy)propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 146598833
3-[3-methyl-2-oxo-4-(piperidin-4-ylmethyl)benzimidazol-1-yl]piperidine-2,6-dione
CID 146599691
(1R,5S)-3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]butyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 146599111

Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-4-[3-(methylamino)propyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-methyl-4-[3-(methylamino)propyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 138694181) is 3-[3-methyl-4-[3-(methylamino)propyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-methyl-4-[3-(methylamino)propyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-methyl-4-[3-(methylamino)propyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is CNCCCc1cccc2c1n(C)c(=O)n2C1CCC(=O)NC1=O.
What is the InChIKey of 3-[3-methyl-4-[3-(methylamino)propyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The InChIKey is YRTPVRYYPGANRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-18-10-4-6-11-5-3-7-12-15(11)20(2)17(24)21(12)13-8-9-14(22)19-16(13)23/h3,5,7,13,18H,4,6,8-10H2,1-2H3,(H,19,22,23).
What are the key properties of 3-[3-methyl-4-[3-(methylamino)propyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
3-[3-methyl-4-[3-(methylamino)propyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 330.39 g/mol, XLogP of 0.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-4-[3-(methylamino)propyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 138694181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).