3-[5-[5-[(4-amino-3-fluorophenyl)methyl-methylamino]pentyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C26H32FN5O3 — CID 156860437

IUPAC3-[5-[5-[(4-amino-3-fluorophenyl)methyl-methylamino]pentyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCN(CCCCCc1ccc2c(c1)n(C)c(=O)n2C1CCC(=O)NC1=O)Cc1ccc(N)c(F)c1
InChIInChI=1S/C26H32FN5O3/c1-30(16-18-7-9-20(28)19(27)14-18)13-5-3-4-6-17-8-10-21-23(15-17)31(2)26(35)32(21)22-11-12-24(33)29-25(22)34/h7-10,14-15,22H,3-6,11-13,16,28H2,1-2H3,(H,29,33,34)
InChIKeyXTXMHIUJVDHPJY-UHFFFAOYSA-N
MW481.57 g/mol
LogP2.88
Rot. Bonds9

About 3-[5-[5-[(4-amino-3-fluorophenyl)methyl-methylamino]pentyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[5-[5-[(4-amino-3-fluorophenyl)methyl-methylamino]pentyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 156860437) has the molecular formula C26H32FN5O3 and a molecular weight of 481.57 g/mol. Its IUPAC name is 3-[5-[5-[(4-amino-3-fluorophenyl)methyl-methylamino]pentyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[5-[(4-amino-3-fluorophenyl)methyl-methylamino]pentyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
PubChem CID156860437
Molecular FormulaC26H32FN5O3
Molecular Weight481.57 g/mol
Exact Mass481.25
IUPAC Name3-[5-[5-[(4-amino-3-fluorophenyl)methyl-methylamino]pentyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCN(CCCCCc1ccc2c(c1)n(C)c(=O)n2C1CCC(=O)NC1=O)Cc1ccc(N)c(F)c1
InChIInChI=1S/C26H32FN5O3/c1-30(16-18-7-9-20(28)19(27)14-18)13-5-3-4-6-17-8-10-21-23(15-17)31(2)26(35)32(21)22-11-12-24(33)29-25(22)34/h7-10,14-15,22H,3-6,11-13,16,28H2,1-2H3,(H,29,33,34)
InChIKeyXTXMHIUJVDHPJY-UHFFFAOYSA-N
XLogP2.88
TPSA102.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(5-aminopentyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride
CID 172915587
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-ethyl-3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione
CID 138727888
butyl N-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptyl]carbamate
CID 174216125
3-[5-[3-[3-(3-aminopropoxy)-2,2-dimethylpropoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride
CID 138695722
2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]acetic acid
CID 155189429
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
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
3-[3-methyl-5-[[4-[methyl(propan-2-yl)amino]piperidin-1-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 166472201

Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-[(4-amino-3-fluorophenyl)methyl-methylamino]pentyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[5-[(4-amino-3-fluorophenyl)methyl-methylamino]pentyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 156860437) is 3-[5-[5-[(4-amino-3-fluorophenyl)methyl-methylamino]pentyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[5-[(4-amino-3-fluorophenyl)methyl-methylamino]pentyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[5-[(4-amino-3-fluorophenyl)methyl-methylamino]pentyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is CN(CCCCCc1ccc2c(c1)n(C)c(=O)n2C1CCC(=O)NC1=O)Cc1ccc(N)c(F)c1.
What is the InChIKey of 3-[5-[5-[(4-amino-3-fluorophenyl)methyl-methylamino]pentyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The InChIKey is XTXMHIUJVDHPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN5O3/c1-30(16-18-7-9-20(28)19(27)14-18)13-5-3-4-6-17-8-10-21-23(15-17)31(2)26(35)32(21)22-11-12-24(33)29-25(22)34/h7-10,14-15,22H,3-6,11-13,16,28H2,1-2H3,(H,29,33,34).
What are the key properties of 3-[5-[5-[(4-amino-3-fluorophenyl)methyl-methylamino]pentyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
3-[5-[5-[(4-amino-3-fluorophenyl)methyl-methylamino]pentyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 481.57 g/mol, XLogP of 2.88, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[5-[(4-amino-3-fluorophenyl)methyl-methylamino]pentyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 156860437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).