(5R)-3-[1-[3-(4-acetylphenoxy)propyl]pyrrolidin-2-yl]-5-propan-2-ylimidazolidine-2,4-dione

C21H29N3O4 — CID 69355872

IUPAC(5R)-3-[1-[3-(4-acetylphenoxy)propyl]pyrrolidin-2-yl]-5-propan-2-ylimidazolidine-2,4-dione
SMILESCC(=O)c1ccc(OCCCN2CCCC2N2C(=O)N[C@H](C(C)C)C2=O)cc1
InChIInChI=1S/C21H29N3O4/c1-14(2)19-20(26)24(21(27)22-19)18-6-4-11-23(18)12-5-13-28-17-9-7-16(8-10-17)15(3)25/h7-10,14,18-19H,4-6,11-13H2,1-3H3,(H,22,27)/t18?,19-/m1/s1
InChIKeyNSKFRLHUWKYMJV-MUMRKEEXSA-N
MW387.48 g/mol
LogP2.66
Rot. Bonds8

About (5R)-3-[1-[3-(4-acetylphenoxy)propyl]pyrrolidin-2-yl]-5-propan-2-ylimidazolidine-2,4-dione

(5R)-3-[1-[3-(4-acetylphenoxy)propyl]pyrrolidin-2-yl]-5-propan-2-ylimidazolidine-2,4-dione (PubChem CID 69355872) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is (5R)-3-[1-[3-(4-acetylphenoxy)propyl]pyrrolidin-2-yl]-5-propan-2-ylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-3-[1-[3-(4-acetylphenoxy)propyl]pyrrolidin-2-yl]-5-propan-2-ylimidazolidine-2,4-dione
PubChem CID69355872
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Name(5R)-3-[1-[3-(4-acetylphenoxy)propyl]pyrrolidin-2-yl]-5-propan-2-ylimidazolidine-2,4-dione
SMILESCC(=O)c1ccc(OCCCN2CCCC2N2C(=O)N[C@H](C(C)C)C2=O)cc1
InChIInChI=1S/C21H29N3O4/c1-14(2)19-20(26)24(21(27)22-19)18-6-4-11-23(18)12-5-13-28-17-9-7-16(8-10-17)15(3)25/h7-10,14,18-19H,4-6,11-13H2,1-3H3,(H,22,27)/t18?,19-/m1/s1
InChIKeyNSKFRLHUWKYMJV-MUMRKEEXSA-N
XLogP2.66
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-2-yl]propane-2-sulfonamide
CID 69356260
1-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]ethanone
CID 61100979
1-[4-[3-[(3R)-3-methylpiperidin-1-yl]propoxy]phenyl]ethanone
CID 7067763
N-[1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-2-yl]-2-sulfanylbenzenesulfonamide
CID 91304085
1-[4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]phenyl]ethanone
CID 14407097
oxalic acid;1-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]ethanone
CID 2950389
ethyl 4-[2-(2,5-dioxo-4-propan-2-ylimidazolidin-1-yl)ethoxy]benzoate
CID 110187003
1-[(2R)-2-[(2R)-1-[3-(4-fluorophenoxy)propyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 95346776
1-[2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]pyrrolidin-2-one;hydrochloride
CID 66847587
1-[2-[1-[3-(4-methoxyphenoxy)propyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 56781703
N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]acetamide
CID 69356018
N,N-dimethyl-4-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxamide
CID 75306580

Frequently Asked Questions

What is the IUPAC name of (5R)-3-[1-[3-(4-acetylphenoxy)propyl]pyrrolidin-2-yl]-5-propan-2-ylimidazolidine-2,4-dione?
The IUPAC name of (5R)-3-[1-[3-(4-acetylphenoxy)propyl]pyrrolidin-2-yl]-5-propan-2-ylimidazolidine-2,4-dione (CID 69355872) is (5R)-3-[1-[3-(4-acetylphenoxy)propyl]pyrrolidin-2-yl]-5-propan-2-ylimidazolidine-2,4-dione.
What is the SMILES notation for (5R)-3-[1-[3-(4-acetylphenoxy)propyl]pyrrolidin-2-yl]-5-propan-2-ylimidazolidine-2,4-dione?
The canonical SMILES for (5R)-3-[1-[3-(4-acetylphenoxy)propyl]pyrrolidin-2-yl]-5-propan-2-ylimidazolidine-2,4-dione is CC(=O)c1ccc(OCCCN2CCCC2N2C(=O)N[C@H](C(C)C)C2=O)cc1.
What is the InChIKey of (5R)-3-[1-[3-(4-acetylphenoxy)propyl]pyrrolidin-2-yl]-5-propan-2-ylimidazolidine-2,4-dione?
The InChIKey is NSKFRLHUWKYMJV-MUMRKEEXSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-14(2)19-20(26)24(21(27)22-19)18-6-4-11-23(18)12-5-13-28-17-9-7-16(8-10-17)15(3)25/h7-10,14,18-19H,4-6,11-13H2,1-3H3,(H,22,27)/t18?,19-/m1/s1.
What are the key properties of (5R)-3-[1-[3-(4-acetylphenoxy)propyl]pyrrolidin-2-yl]-5-propan-2-ylimidazolidine-2,4-dione?
(5R)-3-[1-[3-(4-acetylphenoxy)propyl]pyrrolidin-2-yl]-5-propan-2-ylimidazolidine-2,4-dione has a molecular weight of 387.48 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[1-[3-(4-acetylphenoxy)propyl]pyrrolidin-2-yl]-5-propan-2-ylimidazolidine-2,4-dione is sourced from PubChem (CID 69355872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).