3-but-2-ynyl-5-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione

C30H35N3O3 — CID 45170074

IUPAC3-but-2-ynyl-5-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione
SMILESCC#CCN1C(=O)NC(CCCc2ccccc2)(C2CCN(Cc3ccc4c(c3)CCO4)CC2)C1=O
InChIInChI=1S/C30H35N3O3/c1-2-3-17-33-28(34)30(31-29(33)35,16-7-10-23-8-5-4-6-9-23)26-13-18-32(19-14-26)22-24-11-12-27-25(21-24)15-20-36-27/h4-6,8-9,11-12,21,26H,7,10,13-20,22H2,1H3,(H,31,35)
InChIKeyWOKFSWZIPDZKBD-UHFFFAOYSA-N
MW485.63 g/mol
LogP4.17
Rot. Bonds8

About 3-but-2-ynyl-5-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione

3-but-2-ynyl-5-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione (PubChem CID 45170074) has the molecular formula C30H35N3O3 and a molecular weight of 485.63 g/mol. Its IUPAC name is 3-but-2-ynyl-5-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-but-2-ynyl-5-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione
PubChem CID45170074
Molecular FormulaC30H35N3O3
Molecular Weight485.63 g/mol
Exact Mass485.27
IUPAC Name3-but-2-ynyl-5-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione
SMILESCC#CCN1C(=O)NC(CCCc2ccccc2)(C2CCN(Cc3ccc4c(c3)CCO4)CC2)C1=O
InChIInChI=1S/C30H35N3O3/c1-2-3-17-33-28(34)30(31-29(33)35,16-7-10-23-8-5-4-6-9-23)26-13-18-32(19-14-26)22-24-11-12-27-25(21-24)15-20-36-27/h4-6,8-9,11-12,21,26H,7,10,13-20,22H2,1H3,(H,31,35)
InChIKeyWOKFSWZIPDZKBD-UHFFFAOYSA-N
XLogP4.17
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-but-2-ynyl-5-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 45171654
3-but-2-ynyl-5-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 45199955
(5S)-3-but-2-ynyl-5-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 42501552
3-but-2-ynyl-5-(2-phenylethyl)-5-piperidin-4-ylimidazolidine-2,4-dione
CID 118760432
(5R)-3-but-2-ynyl-5-(2-phenylethyl)-5-[1-[(2-prop-2-enoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione
CID 42273195
(5S)-3-but-2-ynyl-5-[1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl]-5-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 42459377
(5R)-3-but-2-ynyl-5-[1-(cyclohexanecarbonyl)piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 42380464
3-but-2-ynyl-5-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 45177624
5-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-3-[(2,3-dimethoxyphenyl)methyl]-5-methylimidazolidine-2,4-dione
CID 45166286
5-[1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione
CID 45187933
(5R)-3-but-2-ynyl-5-[(3-fluorophenyl)methyl]-5-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione
CID 42170064
2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-(3-phenylpropyl)acetamide
CID 9126673

Frequently Asked Questions

What is the IUPAC name of 3-but-2-ynyl-5-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione?
The IUPAC name of 3-but-2-ynyl-5-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione (CID 45170074) is 3-but-2-ynyl-5-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione.
What is the SMILES notation for 3-but-2-ynyl-5-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione?
The canonical SMILES for 3-but-2-ynyl-5-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione is CC#CCN1C(=O)NC(CCCc2ccccc2)(C2CCN(Cc3ccc4c(c3)CCO4)CC2)C1=O.
What is the InChIKey of 3-but-2-ynyl-5-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione?
The InChIKey is WOKFSWZIPDZKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O3/c1-2-3-17-33-28(34)30(31-29(33)35,16-7-10-23-8-5-4-6-9-23)26-13-18-32(19-14-26)22-24-11-12-27-25(21-24)15-20-36-27/h4-6,8-9,11-12,21,26H,7,10,13-20,22H2,1H3,(H,31,35).
What are the key properties of 3-but-2-ynyl-5-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione?
3-but-2-ynyl-5-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione has a molecular weight of 485.63 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-ynyl-5-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione is sourced from PubChem (CID 45170074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).