2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[2-(2-nitroanilino)ethyl]acetamide

C19H25N5O5 — CID 18118427

IUPAC2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[2-(2-nitroanilino)ethyl]acetamide
SMILESCN1C(=O)N(CC(=O)NCCNc2ccccc2[N+](=O)[O-])C(=O)C12CCCCC2
InChIInChI=1S/C19H25N5O5/c1-22-18(27)23(17(26)19(22)9-5-2-6-10-19)13-16(25)21-12-11-20-14-7-3-4-8-15(14)24(28)29/h3-4,7-8,20H,2,5-6,9-13H2,1H3,(H,21,25)
InChIKeyXUWJVUVMSHPVPZ-UHFFFAOYSA-N
MW403.44 g/mol
LogP1.72
Rot. Bonds7

About 2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[2-(2-nitroanilino)ethyl]acetamide

2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[2-(2-nitroanilino)ethyl]acetamide (PubChem CID 18118427) has the molecular formula C19H25N5O5 and a molecular weight of 403.44 g/mol. Its IUPAC name is 2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[2-(2-nitroanilino)ethyl]acetamide.

Molecular Properties

Compound Name2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[2-(2-nitroanilino)ethyl]acetamide
PubChem CID18118427
Molecular FormulaC19H25N5O5
Molecular Weight403.44 g/mol
Exact Mass403.19
IUPAC Name2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[2-(2-nitroanilino)ethyl]acetamide
SMILESCN1C(=O)N(CC(=O)NCCNc2ccccc2[N+](=O)[O-])C(=O)C12CCCCC2
InChIInChI=1S/C19H25N5O5/c1-22-18(27)23(17(26)19(22)9-5-2-6-10-19)13-16(25)21-12-11-20-14-7-3-4-8-15(14)24(28)29/h3-4,7-8,20H,2,5-6,9-13H2,1H3,(H,21,25)
InChIKeyXUWJVUVMSHPVPZ-UHFFFAOYSA-N
XLogP1.72
TPSA124.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2-nitroanilino)ethyl]acetamide
CID 9278370
2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[2-(2-nitroanilino)ethyl]acetamide
CID 55519006
N-[2-(2-nitroanilino)ethyl]-2-(2-oxopyrrolidin-1-yl)acetamide
CID 9278830
2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 36714045
1-methyl-3-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7850126
N-[(2-fluorophenyl)carbamoyl]-2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 7850118
2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-pyridin-2-ylacetamide
CID 51251681
3-amino-N-[2-(2-nitroanilino)ethyl]propanamide;hydrochloride
CID 119272735
2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-(4-phenylphenyl)acetamide
CID 7850067
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[2-(2-nitroanilino)ethyl]acetamide
CID 47049422
2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[[4-(phenoxymethyl)phenyl]methyl]acetamide
CID 39509040
N-(2,5-dimethylphenyl)-2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 7850304

Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[2-(2-nitroanilino)ethyl]acetamide?
The IUPAC name of 2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[2-(2-nitroanilino)ethyl]acetamide (CID 18118427) is 2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[2-(2-nitroanilino)ethyl]acetamide.
What is the SMILES notation for 2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[2-(2-nitroanilino)ethyl]acetamide?
The canonical SMILES for 2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[2-(2-nitroanilino)ethyl]acetamide is CN1C(=O)N(CC(=O)NCCNc2ccccc2[N+](=O)[O-])C(=O)C12CCCCC2.
What is the InChIKey of 2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[2-(2-nitroanilino)ethyl]acetamide?
The InChIKey is XUWJVUVMSHPVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O5/c1-22-18(27)23(17(26)19(22)9-5-2-6-10-19)13-16(25)21-12-11-20-14-7-3-4-8-15(14)24(28)29/h3-4,7-8,20H,2,5-6,9-13H2,1H3,(H,21,25).
What are the key properties of 2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[2-(2-nitroanilino)ethyl]acetamide?
2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[2-(2-nitroanilino)ethyl]acetamide has a molecular weight of 403.44 g/mol, XLogP of 1.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[2-(2-nitroanilino)ethyl]acetamide is sourced from PubChem (CID 18118427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).