(3R)-3-[2-(hydroxymethyl)benzimidazol-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione

C21H21N3O4 — CID 51577611

IUPAC(3R)-3-[2-(hydroxymethyl)benzimidazol-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
SMILESCCCOc1ccc(N2C(=O)C[C@@H](n3c(CO)nc4ccccc43)C2=O)cc1
InChIInChI=1S/C21H21N3O4/c1-2-11-28-15-9-7-14(8-10-15)23-20(26)12-18(21(23)27)24-17-6-4-3-5-16(17)22-19(24)13-25/h3-10,18,25H,2,11-13H2,1H3/t18-/m1/s1
InChIKeyGBNJWOOEPGLAEV-GOSISDBHSA-N
MW379.42 g/mol
LogP2.82
Rot. Bonds6

About (3R)-3-[2-(hydroxymethyl)benzimidazol-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione

(3R)-3-[2-(hydroxymethyl)benzimidazol-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione (PubChem CID 51577611) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is (3R)-3-[2-(hydroxymethyl)benzimidazol-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-3-[2-(hydroxymethyl)benzimidazol-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
PubChem CID51577611
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name(3R)-3-[2-(hydroxymethyl)benzimidazol-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
SMILESCCCOc1ccc(N2C(=O)C[C@@H](n3c(CO)nc4ccccc43)C2=O)cc1
InChIInChI=1S/C21H21N3O4/c1-2-11-28-15-9-7-14(8-10-15)23-20(26)12-18(21(23)27)24-17-6-4-3-5-16(17)22-19(24)13-25/h3-10,18,25H,2,11-13H2,1H3/t18-/m1/s1
InChIKeyGBNJWOOEPGLAEV-GOSISDBHSA-N
XLogP2.82
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[2-(hydroxymethyl)benzimidazol-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 1288349
(3R)-3-[4-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]piperazin-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 7986469
ethyl 4-[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]piperazine-1-carboxylate
CID 2858062
1-phenyl-3-(2-propan-2-ylbenzimidazol-1-yl)pyrrolidine-2,5-dione
CID 134120909
1-(4-butoxyphenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 2869051
1-(4-chlorophenyl)-3-(2-propan-2-ylbenzimidazol-1-yl)pyrrolidine-2,5-dione
CID 2806877
(3S)-3-[4-(2-fluoroanilino)piperidin-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 7348201
2-[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]sulfanylacetic acid
CID 2053267
1-(4-butoxyphenyl)-3-(4-methylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 2869017
3-(3-hydroxypropylamino)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 3720152
(3R)-3-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 2417275
(3S)-1-(4-butoxyphenyl)-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 2273431

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-(hydroxymethyl)benzimidazol-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3R)-3-[2-(hydroxymethyl)benzimidazol-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione (CID 51577611) is (3R)-3-[2-(hydroxymethyl)benzimidazol-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-3-[2-(hydroxymethyl)benzimidazol-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-3-[2-(hydroxymethyl)benzimidazol-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione is CCCOc1ccc(N2C(=O)C[C@@H](n3c(CO)nc4ccccc43)C2=O)cc1.
What is the InChIKey of (3R)-3-[2-(hydroxymethyl)benzimidazol-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione?
The InChIKey is GBNJWOOEPGLAEV-GOSISDBHSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-2-11-28-15-9-7-14(8-10-15)23-20(26)12-18(21(23)27)24-17-6-4-3-5-16(17)22-19(24)13-25/h3-10,18,25H,2,11-13H2,1H3/t18-/m1/s1.
What are the key properties of (3R)-3-[2-(hydroxymethyl)benzimidazol-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione?
(3R)-3-[2-(hydroxymethyl)benzimidazol-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione has a molecular weight of 379.42 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-(hydroxymethyl)benzimidazol-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 51577611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).