3-[2-[4-hydroxy-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]azepan-1-yl]-2-oxoethyl]imidazolidine-2,4-dione

C21H30N4O5 — CID 110123206

IUPAC3-[2-[4-hydroxy-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]azepan-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
SMILESCOc1ccc(CN(C)CC2(O)CCCN(C(=O)CN3C(=O)CNC3=O)CC2)cc1
InChIInChI=1S/C21H30N4O5/c1-23(13-16-4-6-17(30-2)7-5-16)15-21(29)8-3-10-24(11-9-21)19(27)14-25-18(26)12-22-20(25)28/h4-7,29H,3,8-15H2,1-2H3,(H,22,28)
InChIKeyGGTCWWBEAULJBS-UHFFFAOYSA-N
MW418.49 g/mol
LogP0.42
Rot. Bonds7

About 3-[2-[4-hydroxy-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]azepan-1-yl]-2-oxoethyl]imidazolidine-2,4-dione

3-[2-[4-hydroxy-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]azepan-1-yl]-2-oxoethyl]imidazolidine-2,4-dione (PubChem CID 110123206) has the molecular formula C21H30N4O5 and a molecular weight of 418.49 g/mol. Its IUPAC name is 3-[2-[4-hydroxy-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]azepan-1-yl]-2-oxoethyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[2-[4-hydroxy-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]azepan-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
PubChem CID110123206
Molecular FormulaC21H30N4O5
Molecular Weight418.49 g/mol
Exact Mass418.22
IUPAC Name3-[2-[4-hydroxy-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]azepan-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
SMILESCOc1ccc(CN(C)CC2(O)CCCN(C(=O)CN3C(=O)CNC3=O)CC2)cc1
InChIInChI=1S/C21H30N4O5/c1-23(13-16-4-6-17(30-2)7-5-16)15-21(29)8-3-10-24(11-9-21)19(27)14-25-18(26)12-22-20(25)28/h4-7,29H,3,8-15H2,1-2H3,(H,22,28)
InChIKeyGGTCWWBEAULJBS-UHFFFAOYSA-N
XLogP0.42
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-hydroxy-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]azepan-1-yl]-(1H-imidazol-2-yl)methanone
CID 110123350
[(4S)-4-hydroxy-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]azepan-1-yl]-piperidin-4-ylmethanone
CID 124957075
[(3S)-3-hydroxy-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone
CID 124947723
[3-hydroxy-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 127245257
3-(2-oxo-2-piperidin-1-ylethyl)imidazolidine-2,4-dione
CID 60624274
4-[[(1-hydroxycyclopentyl)methyl-methylamino]methyl]benzoic acid
CID 65212652
(3S)-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]pyrrolidin-3-ol
CID 95804626
3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]imidazolidine-2,4-dione
CID 60634910
2-(2,5-dioxoimidazolidin-1-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 110686711
2-[(4-methoxyphenyl)methyl-methylamino]-1-piperazin-1-ylethanone;hydrochloride
CID 119929401
1-(2-cyclohexylethyl)-3-hydroxy-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]piperidin-2-one
CID 56757869
3-[2-[4-(2-methyl-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 165426020

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-hydroxy-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]azepan-1-yl]-2-oxoethyl]imidazolidine-2,4-dione?
The IUPAC name of 3-[2-[4-hydroxy-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]azepan-1-yl]-2-oxoethyl]imidazolidine-2,4-dione (CID 110123206) is 3-[2-[4-hydroxy-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]azepan-1-yl]-2-oxoethyl]imidazolidine-2,4-dione.
What is the SMILES notation for 3-[2-[4-hydroxy-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]azepan-1-yl]-2-oxoethyl]imidazolidine-2,4-dione?
The canonical SMILES for 3-[2-[4-hydroxy-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]azepan-1-yl]-2-oxoethyl]imidazolidine-2,4-dione is COc1ccc(CN(C)CC2(O)CCCN(C(=O)CN3C(=O)CNC3=O)CC2)cc1.
What is the InChIKey of 3-[2-[4-hydroxy-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]azepan-1-yl]-2-oxoethyl]imidazolidine-2,4-dione?
The InChIKey is GGTCWWBEAULJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O5/c1-23(13-16-4-6-17(30-2)7-5-16)15-21(29)8-3-10-24(11-9-21)19(27)14-25-18(26)12-22-20(25)28/h4-7,29H,3,8-15H2,1-2H3,(H,22,28).
What are the key properties of 3-[2-[4-hydroxy-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]azepan-1-yl]-2-oxoethyl]imidazolidine-2,4-dione?
3-[2-[4-hydroxy-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]azepan-1-yl]-2-oxoethyl]imidazolidine-2,4-dione has a molecular weight of 418.49 g/mol, XLogP of 0.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-hydroxy-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]azepan-1-yl]-2-oxoethyl]imidazolidine-2,4-dione is sourced from PubChem (CID 110123206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).