N-[4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide

C23H25N5O5 — CID 55382667

IUPACN-[4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESCC1(CCc2ccccc2)NC(=O)N(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C23H25N5O5/c1-23(12-11-16-7-3-2-4-8-16)21(30)27(22(31)24-23)25-20(29)17-9-10-18(19(15-17)28(32)33)26-13-5-6-14-26/h2-4,7-10,15H,5-6,11-14H2,1H3,(H,24,31)(H,25,29)
InChIKeyOWCNTWFTQIPMCF-UHFFFAOYSA-N
MW451.48 g/mol
LogP2.78
Rot. Bonds7

About N-[4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide

N-[4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide (PubChem CID 55382667) has the molecular formula C23H25N5O5 and a molecular weight of 451.48 g/mol. Its IUPAC name is N-[4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide
PubChem CID55382667
Molecular FormulaC23H25N5O5
Molecular Weight451.48 g/mol
Exact Mass451.19
IUPAC NameN-[4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESCC1(CCc2ccccc2)NC(=O)N(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C23H25N5O5/c1-23(12-11-16-7-3-2-4-8-16)21(30)27(22(31)24-23)25-20(29)17-9-10-18(19(15-17)28(32)33)26-13-5-6-14-26/h2-4,7-10,15H,5-6,11-14H2,1H3,(H,24,31)(H,25,29)
InChIKeyOWCNTWFTQIPMCF-UHFFFAOYSA-N
XLogP2.78
TPSA124.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 52.78
H-Bond Donors ≤ 52
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-[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-2,3-dihydro-1H-indene-5-carboxamide
CID 31435973
3-nitro-N-(2-phenylethyl)-4-pyrrolidin-1-ylbenzamide
CID 8893935
N-[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 51935433
4-methyl-N-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 41209789
3-nitro-N-(3-phenylpropyl)-4-pyrrolidin-1-ylbenzamide
CID 27647096
N-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-4-pyrrol-1-ylbenzamide
CID 9266876
N-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]pyridine-4-carboxamide
CID 31434970
N-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-3-pyrrol-1-ylbenzamide
CID 40972041
N-[4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-2-piperidin-1-ylacetamide
CID 18087188
N-[[3-(dimethylcarbamoyl)phenyl]methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 46401358
N-(4-benzamidophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 4510251
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 55381550

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-[4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide (CID 55382667) is N-[4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-[4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-[4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide is CC1(CCc2ccccc2)NC(=O)N(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)C1=O.
What is the InChIKey of N-[4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The InChIKey is OWCNTWFTQIPMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O5/c1-23(12-11-16-7-3-2-4-8-16)21(30)27(22(31)24-23)25-20(29)17-9-10-18(19(15-17)28(32)33)26-13-5-6-14-26/h2-4,7-10,15H,5-6,11-14H2,1H3,(H,24,31)(H,25,29).
What are the key properties of N-[4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
N-[4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide has a molecular weight of 451.48 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 55382667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).