3-[(4S)-4-methyl-1-(2-morpholin-4-yl-2-oxoethyl)-2,5-dioxoimidazolidin-4-yl]benzonitrile

C17H18N4O4 — CID 94797847

IUPAC3-[(4S)-4-methyl-1-(2-morpholin-4-yl-2-oxoethyl)-2,5-dioxoimidazolidin-4-yl]benzonitrile
SMILESC[C@@]1(c2cccc(C#N)c2)NC(=O)N(CC(=O)N2CCOCC2)C1=O
InChIInChI=1S/C17H18N4O4/c1-17(13-4-2-3-12(9-13)10-18)15(23)21(16(24)19-17)11-14(22)20-5-7-25-8-6-20/h2-4,9H,5-8,11H2,1H3,(H,19,24)/t17-/m0/s1
InChIKeyNBPWJTCNXDQHBV-KRWDZBQOSA-N
MW342.36 g/mol
LogP0.18
Rot. Bonds3

About 3-[(4S)-4-methyl-1-(2-morpholin-4-yl-2-oxoethyl)-2,5-dioxoimidazolidin-4-yl]benzonitrile

3-[(4S)-4-methyl-1-(2-morpholin-4-yl-2-oxoethyl)-2,5-dioxoimidazolidin-4-yl]benzonitrile (PubChem CID 94797847) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is 3-[(4S)-4-methyl-1-(2-morpholin-4-yl-2-oxoethyl)-2,5-dioxoimidazolidin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[(4S)-4-methyl-1-(2-morpholin-4-yl-2-oxoethyl)-2,5-dioxoimidazolidin-4-yl]benzonitrile
PubChem CID94797847
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC Name3-[(4S)-4-methyl-1-(2-morpholin-4-yl-2-oxoethyl)-2,5-dioxoimidazolidin-4-yl]benzonitrile
SMILESC[C@@]1(c2cccc(C#N)c2)NC(=O)N(CC(=O)N2CCOCC2)C1=O
InChIInChI=1S/C17H18N4O4/c1-17(13-4-2-3-12(9-13)10-18)15(23)21(16(24)19-17)11-14(22)20-5-7-25-8-6-20/h2-4,9H,5-8,11H2,1H3,(H,19,24)/t17-/m0/s1
InChIKeyNBPWJTCNXDQHBV-KRWDZBQOSA-N
XLogP0.18
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 50.18
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

3-[(4S)-4-methyl-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]benzonitrile
CID 52507384
(5R)-5-(3-bromophenyl)-5-methyl-3-(2-morpholin-4-yl-2-oxoethyl)imidazolidine-2,4-dione
CID 2702011
(5S)-5-(3-bromophenyl)-5-methyl-3-(2-morpholin-4-yl-2-oxoethyl)imidazolidine-2,4-dione
CID 2702012
(5R)-5-(3,4-dichlorophenyl)-5-methyl-3-(2-morpholin-4-yl-2-oxoethyl)imidazolidine-2,4-dione
CID 27029661
3-[(4S)-1-(2-bromoprop-2-enyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile
CID 95339475
2-[(4S)-4-(3-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N,N-diethylacetamide
CID 94798161
3-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile
CID 47092888
(5R)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-3-(2-morpholin-4-yl-2-oxoethyl)imidazolidine-2,4-dione
CID 7595171
3-[(4R)-1-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile
CID 52512635
2-[4-(3-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-methyl-N-phenylacetamide
CID 47092853
N-(2-cyanoethyl)-2-[(4R)-4-(3-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-methylacetamide
CID 94806174
2-[(4S)-4-(3-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(2S)-1-methoxypropan-2-yl]acetamide
CID 95273589

Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-4-methyl-1-(2-morpholin-4-yl-2-oxoethyl)-2,5-dioxoimidazolidin-4-yl]benzonitrile?
The IUPAC name of 3-[(4S)-4-methyl-1-(2-morpholin-4-yl-2-oxoethyl)-2,5-dioxoimidazolidin-4-yl]benzonitrile (CID 94797847) is 3-[(4S)-4-methyl-1-(2-morpholin-4-yl-2-oxoethyl)-2,5-dioxoimidazolidin-4-yl]benzonitrile.
What is the SMILES notation for 3-[(4S)-4-methyl-1-(2-morpholin-4-yl-2-oxoethyl)-2,5-dioxoimidazolidin-4-yl]benzonitrile?
The canonical SMILES for 3-[(4S)-4-methyl-1-(2-morpholin-4-yl-2-oxoethyl)-2,5-dioxoimidazolidin-4-yl]benzonitrile is C[C@@]1(c2cccc(C#N)c2)NC(=O)N(CC(=O)N2CCOCC2)C1=O.
What is the InChIKey of 3-[(4S)-4-methyl-1-(2-morpholin-4-yl-2-oxoethyl)-2,5-dioxoimidazolidin-4-yl]benzonitrile?
The InChIKey is NBPWJTCNXDQHBV-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H18N4O4/c1-17(13-4-2-3-12(9-13)10-18)15(23)21(16(24)19-17)11-14(22)20-5-7-25-8-6-20/h2-4,9H,5-8,11H2,1H3,(H,19,24)/t17-/m0/s1.
What are the key properties of 3-[(4S)-4-methyl-1-(2-morpholin-4-yl-2-oxoethyl)-2,5-dioxoimidazolidin-4-yl]benzonitrile?
3-[(4S)-4-methyl-1-(2-morpholin-4-yl-2-oxoethyl)-2,5-dioxoimidazolidin-4-yl]benzonitrile has a molecular weight of 342.36 g/mol, XLogP of 0.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-4-methyl-1-(2-morpholin-4-yl-2-oxoethyl)-2,5-dioxoimidazolidin-4-yl]benzonitrile is sourced from PubChem (CID 94797847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).