N-(2-cyanoethyl)-N-methyl-2-[4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]acetamide

C16H17N5O5 — CID 43011043

IUPACN-(2-cyanoethyl)-N-methyl-2-[4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
SMILESCN(CCC#N)C(=O)CN1C(=O)NC(C)(c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C16H17N5O5/c1-16(11-4-6-12(7-5-11)21(25)26)14(23)20(15(24)18-16)10-13(22)19(2)9-3-8-17/h4-7H,3,9-10H2,1-2H3,(H,18,24)
InChIKeyAPZRGPANQAXNET-UHFFFAOYSA-N
MW359.34 g/mol
LogP0.73
Rot. Bonds6

About N-(2-cyanoethyl)-N-methyl-2-[4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]acetamide

N-(2-cyanoethyl)-N-methyl-2-[4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]acetamide (PubChem CID 43011043) has the molecular formula C16H17N5O5 and a molecular weight of 359.34 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-methyl-2-[4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-methyl-2-[4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
PubChem CID43011043
Molecular FormulaC16H17N5O5
Molecular Weight359.34 g/mol
Exact Mass359.12
IUPAC NameN-(2-cyanoethyl)-N-methyl-2-[4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
SMILESCN(CCC#N)C(=O)CN1C(=O)NC(C)(c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C16H17N5O5/c1-16(11-4-6-12(7-5-11)21(25)26)14(23)20(15(24)18-16)10-13(22)19(2)9-3-8-17/h4-7H,3,9-10H2,1-2H3,(H,18,24)
InChIKeyAPZRGPANQAXNET-UHFFFAOYSA-N
XLogP0.73
TPSA136.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-cyanoethyl)-2-[(4R)-4-(3-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-methylacetamide
CID 94806174
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate
CID 7708478
N,N-bis(2-cyanoethyl)-2-[4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 42990251
N-(2-cyanoethyl)-2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)-N-phenylacetamide
CID 46642421
3-[[2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-methylamino]propanoic acid
CID 119362736
N-butyl-N-methyl-2-[(4S)-4-methyl-2,5-dioxo-4-(4-propan-2-ylphenyl)imidazolidin-1-yl]acetamide
CID 8625129
N,N-dimethyl-2-[4-methyl-4-(3-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 43075598
N-[(2R)-3-methylbutan-2-yl]-2-[(4S)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 7180175
(5R)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
CID 40895044
N-(1-cyanocyclohexyl)-2-[(4S)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 7431279
methyl 3-[methyl-[2-[4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]propanoate
CID 55883584
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[(4R)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 7180255

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-methyl-2-[4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]acetamide?
The IUPAC name of N-(2-cyanoethyl)-N-methyl-2-[4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]acetamide (CID 43011043) is N-(2-cyanoethyl)-N-methyl-2-[4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-methyl-2-[4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]acetamide?
The canonical SMILES for N-(2-cyanoethyl)-N-methyl-2-[4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]acetamide is CN(CCC#N)C(=O)CN1C(=O)NC(C)(c2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of N-(2-cyanoethyl)-N-methyl-2-[4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]acetamide?
The InChIKey is APZRGPANQAXNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O5/c1-16(11-4-6-12(7-5-11)21(25)26)14(23)20(15(24)18-16)10-13(22)19(2)9-3-8-17/h4-7H,3,9-10H2,1-2H3,(H,18,24).
What are the key properties of N-(2-cyanoethyl)-N-methyl-2-[4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]acetamide?
N-(2-cyanoethyl)-N-methyl-2-[4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]acetamide has a molecular weight of 359.34 g/mol, XLogP of 0.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-methyl-2-[4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]acetamide is sourced from PubChem (CID 43011043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).