3-[2-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione

C16H28N4O4 — CID 124977065

IUPAC3-[2-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione
SMILESCN(C)C[C@]1(O)CCCN(C(=O)CN2C(=O)NC(C)(C)C2=O)CC1
InChIInChI=1S/C16H28N4O4/c1-15(2)13(22)20(14(23)17-15)10-12(21)19-8-5-6-16(24,7-9-19)11-18(3)4/h24H,5-11H2,1-4H3,(H,17,23)/t16-/m0/s1
InChIKeyLJRXPIWTDXKPNW-INIZCTEOSA-N
MW340.42 g/mol
LogP-0.38
Rot. Bonds4

About 3-[2-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione

3-[2-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione (PubChem CID 124977065) has the molecular formula C16H28N4O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is 3-[2-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[2-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione
PubChem CID124977065
Molecular FormulaC16H28N4O4
Molecular Weight340.42 g/mol
Exact Mass340.21
IUPAC Name3-[2-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione
SMILESCN(C)C[C@]1(O)CCCN(C(=O)CN2C(=O)NC(C)(C)C2=O)CC1
InChIInChI=1S/C16H28N4O4/c1-15(2)13(22)20(14(23)17-15)10-12(21)19-8-5-6-16(24,7-9-19)11-18(3)4/h24H,5-11H2,1-4H3,(H,17,23)/t16-/m0/s1
InChIKeyLJRXPIWTDXKPNW-INIZCTEOSA-N
XLogP-0.38
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[(1-hydroxycyclopentyl)methyl]-N-methylacetamide
CID 115759939
3-[2-[(3R)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione
CID 125012464
3-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione
CID 66291672
3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7043462
1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-2-[4-(dimethylamino)phenyl]ethanone
CID 95895025
3-[2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione
CID 79403579
3-[2-[(3S,4S)-3,4-dihydroxy-4-phenylpiperidin-1-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione
CID 163310062
1-[(4R)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 95729071
3-[3-[4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-3-oxopropyl]-1H-quinoxalin-2-one
CID 56910348
[4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl)methanone
CID 110123275
2-(1,3-benzodioxol-5-yl)-1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]ethanone
CID 95729712
3-[2-(azocan-1-yl)-2-oxoethyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 41294447

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione?
The IUPAC name of 3-[2-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione (CID 124977065) is 3-[2-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione.
What is the SMILES notation for 3-[2-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione?
The canonical SMILES for 3-[2-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione is CN(C)C[C@]1(O)CCCN(C(=O)CN2C(=O)NC(C)(C)C2=O)CC1.
What is the InChIKey of 3-[2-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione?
The InChIKey is LJRXPIWTDXKPNW-INIZCTEOSA-N. The full InChI is InChI=1S/C16H28N4O4/c1-15(2)13(22)20(14(23)17-15)10-12(21)19-8-5-6-16(24,7-9-19)11-18(3)4/h24H,5-11H2,1-4H3,(H,17,23)/t16-/m0/s1.
What are the key properties of 3-[2-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione?
3-[2-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione has a molecular weight of 340.42 g/mol, XLogP of -0.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione is sourced from PubChem (CID 124977065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).