3-[2-(4-methoxyphenyl)ethyl]-5-methyl-5-[1-(3-pyridin-2-ylprop-2-enoyl)piperidin-4-yl]imidazolidine-2,4-dione

C26H30N4O4 — CID 75099006

IUPAC3-[2-(4-methoxyphenyl)ethyl]-5-methyl-5-[1-(3-pyridin-2-ylprop-2-enoyl)piperidin-4-yl]imidazolidine-2,4-dione
SMILESCOc1ccc(CCN2C(=O)NC(C)(C3CCN(C(=O)C=Cc4ccccn4)CC3)C2=O)cc1
InChIInChI=1S/C26H30N4O4/c1-26(20-13-16-29(17-14-20)23(31)11-8-21-5-3-4-15-27-21)24(32)30(25(33)28-26)18-12-19-6-9-22(34-2)10-7-19/h3-11,15,20H,12-14,16-18H2,1-2H3,(H,28,33)
InChIKeyIZOTYPRVCMVRJA-UHFFFAOYSA-N
MW462.55 g/mol
LogP2.90
Rot. Bonds7

About 3-[2-(4-methoxyphenyl)ethyl]-5-methyl-5-[1-(3-pyridin-2-ylprop-2-enoyl)piperidin-4-yl]imidazolidine-2,4-dione

3-[2-(4-methoxyphenyl)ethyl]-5-methyl-5-[1-(3-pyridin-2-ylprop-2-enoyl)piperidin-4-yl]imidazolidine-2,4-dione (PubChem CID 75099006) has the molecular formula C26H30N4O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenyl)ethyl]-5-methyl-5-[1-(3-pyridin-2-ylprop-2-enoyl)piperidin-4-yl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[2-(4-methoxyphenyl)ethyl]-5-methyl-5-[1-(3-pyridin-2-ylprop-2-enoyl)piperidin-4-yl]imidazolidine-2,4-dione
PubChem CID75099006
Molecular FormulaC26H30N4O4
Molecular Weight462.55 g/mol
Exact Mass462.23
IUPAC Name3-[2-(4-methoxyphenyl)ethyl]-5-methyl-5-[1-(3-pyridin-2-ylprop-2-enoyl)piperidin-4-yl]imidazolidine-2,4-dione
SMILESCOc1ccc(CCN2C(=O)NC(C)(C3CCN(C(=O)C=Cc4ccccn4)CC3)C2=O)cc1
InChIInChI=1S/C26H30N4O4/c1-26(20-13-16-29(17-14-20)23(31)11-8-21-5-3-4-15-27-21)24(32)30(25(33)28-26)18-12-19-6-9-22(34-2)10-7-19/h3-11,15,20H,12-14,16-18H2,1-2H3,(H,28,33)
InChIKeyIZOTYPRVCMVRJA-UHFFFAOYSA-N
XLogP2.90
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[(4-fluorophenyl)methyl]-5-methyl-5-[1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperidin-4-yl]imidazolidine-2,4-dione
CID 45194202
(5R)-5-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-5-methyl-3-(pyridin-4-ylmethyl)imidazolidine-2,4-dione
CID 42407203
(5R)-3-[(4-fluorophenyl)methyl]-5-[1-[2-(2-methoxyphenoxy)acetyl]piperidin-4-yl]-5-methylimidazolidine-2,4-dione
CID 42331802
(5S)-3-[2-(4-methoxyphenyl)ethyl]-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]imidazolidine-2,4-dione
CID 75489932
(5S)-5-[(4-fluorophenyl)methyl]-5-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-3-(2-methoxyethyl)imidazolidine-2,4-dione
CID 26329509
(5S)-3-[2-(dimethylamino)ethyl]-5-[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione
CID 42325340
5-methyl-5-[1-[2-(4-phenylphenyl)acetyl]piperidin-4-yl]-3-(pyridin-4-ylmethyl)imidazolidine-2,4-dione
CID 45174615
(E)-1-[(3R)-3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]-3-pyridin-2-ylprop-2-en-1-one
CID 42532181
5-[1-[3-(2,4-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-5-methyl-3-(2-morpholin-4-ylethyl)imidazolidine-2,4-dione
CID 74583942
N-[(1R)-2-(4-fluorophenyl)-1-[1-[(E)-3-pyridin-2-ylprop-2-enoyl]piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide
CID 42451279
2-[(4R)-1-[2-(4-methoxyphenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]-N-pyridin-2-ylacetamide
CID 99871448
3-[(2,3-dimethoxyphenyl)methyl]-5-methyl-5-[1-(2-methylpyridine-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
CID 45175375

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxyphenyl)ethyl]-5-methyl-5-[1-(3-pyridin-2-ylprop-2-enoyl)piperidin-4-yl]imidazolidine-2,4-dione?
The IUPAC name of 3-[2-(4-methoxyphenyl)ethyl]-5-methyl-5-[1-(3-pyridin-2-ylprop-2-enoyl)piperidin-4-yl]imidazolidine-2,4-dione (CID 75099006) is 3-[2-(4-methoxyphenyl)ethyl]-5-methyl-5-[1-(3-pyridin-2-ylprop-2-enoyl)piperidin-4-yl]imidazolidine-2,4-dione.
What is the SMILES notation for 3-[2-(4-methoxyphenyl)ethyl]-5-methyl-5-[1-(3-pyridin-2-ylprop-2-enoyl)piperidin-4-yl]imidazolidine-2,4-dione?
The canonical SMILES for 3-[2-(4-methoxyphenyl)ethyl]-5-methyl-5-[1-(3-pyridin-2-ylprop-2-enoyl)piperidin-4-yl]imidazolidine-2,4-dione is COc1ccc(CCN2C(=O)NC(C)(C3CCN(C(=O)C=Cc4ccccn4)CC3)C2=O)cc1.
What is the InChIKey of 3-[2-(4-methoxyphenyl)ethyl]-5-methyl-5-[1-(3-pyridin-2-ylprop-2-enoyl)piperidin-4-yl]imidazolidine-2,4-dione?
The InChIKey is IZOTYPRVCMVRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4/c1-26(20-13-16-29(17-14-20)23(31)11-8-21-5-3-4-15-27-21)24(32)30(25(33)28-26)18-12-19-6-9-22(34-2)10-7-19/h3-11,15,20H,12-14,16-18H2,1-2H3,(H,28,33).
What are the key properties of 3-[2-(4-methoxyphenyl)ethyl]-5-methyl-5-[1-(3-pyridin-2-ylprop-2-enoyl)piperidin-4-yl]imidazolidine-2,4-dione?
3-[2-(4-methoxyphenyl)ethyl]-5-methyl-5-[1-(3-pyridin-2-ylprop-2-enoyl)piperidin-4-yl]imidazolidine-2,4-dione has a molecular weight of 462.55 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxyphenyl)ethyl]-5-methyl-5-[1-(3-pyridin-2-ylprop-2-enoyl)piperidin-4-yl]imidazolidine-2,4-dione is sourced from PubChem (CID 75099006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).