3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-(3-phenylpropanoyl)piperidin-4-yl]imidazolidine-2,4-dione

C27H31N3O5 — CID 45178737

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-(3-phenylpropanoyl)piperidin-4-yl]imidazolidine-2,4-dione
SMILESCCC1(C2CCN(C(=O)CCc3ccccc3)CC2)NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C27H31N3O5/c1-2-27(21-12-14-29(15-13-21)24(31)11-9-19-6-4-3-5-7-19)25(32)30(26(33)28-27)17-20-8-10-22-23(16-20)35-18-34-22/h3-8,10,16,21H,2,9,11-15,17-18H2,1H3,(H,28,33)
InChIKeyWJMVIEGPNWOVDU-UHFFFAOYSA-N
MW477.56 g/mol
LogP3.49
Rot. Bonds7

About 3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-(3-phenylpropanoyl)piperidin-4-yl]imidazolidine-2,4-dione

3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-(3-phenylpropanoyl)piperidin-4-yl]imidazolidine-2,4-dione (PubChem CID 45178737) has the molecular formula C27H31N3O5 and a molecular weight of 477.56 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-(3-phenylpropanoyl)piperidin-4-yl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-(3-phenylpropanoyl)piperidin-4-yl]imidazolidine-2,4-dione
PubChem CID45178737
Molecular FormulaC27H31N3O5
Molecular Weight477.56 g/mol
Exact Mass477.23
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-(3-phenylpropanoyl)piperidin-4-yl]imidazolidine-2,4-dione
SMILESCCC1(C2CCN(C(=O)CCc3ccccc3)CC2)NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C27H31N3O5/c1-2-27(21-12-14-29(15-13-21)24(31)11-9-19-6-4-3-5-7-19)25(32)30(26(33)28-27)17-20-8-10-22-23(16-20)35-18-34-22/h3-8,10,16,21H,2,9,11-15,17-18H2,1H3,(H,28,33)
InChIKeyWJMVIEGPNWOVDU-UHFFFAOYSA-N
XLogP3.49
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]imidazolidine-2,4-dione
CID 26279424
3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-(1H-indole-6-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
CID 118754277
(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-5-ethylimidazolidine-2,4-dione
CID 42481585
(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl]imidazolidine-2,4-dione
CID 42433647
(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[1-(5-cyclopropyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]-5-ethylimidazolidine-2,4-dione
CID 42164968
(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-5-ethylimidazolidine-2,4-dione
CID 42164166
(5R)-3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione
CID 42246406
(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[1-[[(1R)-cyclohex-3-en-1-yl]methyl]piperidin-4-yl]-5-ethylimidazolidine-2,4-dione
CID 26277997
N-(1,3-benzodioxol-5-ylmethyl)-1-(3-phenylpropanoyl)piperidine-4-carboxamide
CID 113004370
(5R)-5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-[1-(3-phenylpropanoyl)piperidin-4-yl]imidazolidine-2,4-dione
CID 42373238
N-[1-[3-(1,3-benzodioxol-5-yl)propanoyl]piperidin-4-yl]-3-phenylpropanamide
CID 46456295
1-(4-acetylpiperidin-1-yl)-3-(1,3-benzodioxol-5-yl)propan-1-one
CID 112536882

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-(3-phenylpropanoyl)piperidin-4-yl]imidazolidine-2,4-dione?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-(3-phenylpropanoyl)piperidin-4-yl]imidazolidine-2,4-dione (CID 45178737) is 3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-(3-phenylpropanoyl)piperidin-4-yl]imidazolidine-2,4-dione.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-(3-phenylpropanoyl)piperidin-4-yl]imidazolidine-2,4-dione?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-(3-phenylpropanoyl)piperidin-4-yl]imidazolidine-2,4-dione is CCC1(C2CCN(C(=O)CCc3ccccc3)CC2)NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-(3-phenylpropanoyl)piperidin-4-yl]imidazolidine-2,4-dione?
The InChIKey is WJMVIEGPNWOVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O5/c1-2-27(21-12-14-29(15-13-21)24(31)11-9-19-6-4-3-5-7-19)25(32)30(26(33)28-27)17-20-8-10-22-23(16-20)35-18-34-22/h3-8,10,16,21H,2,9,11-15,17-18H2,1H3,(H,28,33).
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-(3-phenylpropanoyl)piperidin-4-yl]imidazolidine-2,4-dione?
3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-(3-phenylpropanoyl)piperidin-4-yl]imidazolidine-2,4-dione has a molecular weight of 477.56 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-(3-phenylpropanoyl)piperidin-4-yl]imidazolidine-2,4-dione is sourced from PubChem (CID 45178737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).