2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2-nitroanilino)ethyl]acetamide

C18H22N4O5 — CID 9278370

IUPAC2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2-nitroanilino)ethyl]acetamide
SMILESO=C(CN1C(=O)[C@H]2CCCC[C@H]2C1=O)NCCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H22N4O5/c23-16(11-21-17(24)12-5-1-2-6-13(12)18(21)25)20-10-9-19-14-7-3-4-8-15(14)22(26)27/h3-4,7-8,12-13,19H,1-2,5-6,9-11H2,(H,20,23)/t12-,13+
InChIKeyFVZOUUSAPVKYPV-BETUJISGSA-N
MW374.40 g/mol
LogP1.30
Rot. Bonds7

About 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2-nitroanilino)ethyl]acetamide

2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2-nitroanilino)ethyl]acetamide (PubChem CID 9278370) has the molecular formula C18H22N4O5 and a molecular weight of 374.40 g/mol. Its IUPAC name is 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2-nitroanilino)ethyl]acetamide.

Molecular Properties

Compound Name2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2-nitroanilino)ethyl]acetamide
PubChem CID9278370
Molecular FormulaC18H22N4O5
Molecular Weight374.40 g/mol
Exact Mass374.16
IUPAC Name2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2-nitroanilino)ethyl]acetamide
SMILESO=C(CN1C(=O)[C@H]2CCCC[C@H]2C1=O)NCCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H22N4O5/c23-16(11-21-17(24)12-5-1-2-6-13(12)18(21)25)20-10-9-19-14-7-3-4-8-15(14)22(26)27/h3-4,7-8,12-13,19H,1-2,5-6,9-11H2,(H,20,23)/t12-,13+
InChIKeyFVZOUUSAPVKYPV-BETUJISGSA-N
XLogP1.30
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-[2-(2-nitroanilino)ethyl]acetamide
CID 18118427
1-cyclohexyl-3-[2-(2-nitroanilino)ethyl]urea
CID 47009180
2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3,3-diphenylpropyl)acetamide
CID 7935615
3-amino-N-[2-(2-nitroanilino)ethyl]propanamide;hydrochloride
CID 119272735
N-[2-(2-nitroanilino)ethyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetamide
CID 9278484
N-[2-(2-nitroanilino)ethyl]-3-phenylpropanamide
CID 9278055
4-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethylamino]-3-nitro-N-[2-(trifluoromethyl)phenyl]benzamide
CID 51560670
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[2-(2-nitroanilino)ethyl]acetamide
CID 47049422
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-methyl-3-nitrophenyl)propanamide
CID 9395316
N-(3-aminopropyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide;hydrochloride
CID 119408225

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2-nitroanilino)ethyl]acetamide?
The IUPAC name of 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2-nitroanilino)ethyl]acetamide (CID 9278370) is 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2-nitroanilino)ethyl]acetamide.
What is the SMILES notation for 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2-nitroanilino)ethyl]acetamide?
The canonical SMILES for 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2-nitroanilino)ethyl]acetamide is O=C(CN1C(=O)[C@H]2CCCC[C@H]2C1=O)NCCNc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2-nitroanilino)ethyl]acetamide?
The InChIKey is FVZOUUSAPVKYPV-BETUJISGSA-N. The full InChI is InChI=1S/C18H22N4O5/c23-16(11-21-17(24)12-5-1-2-6-13(12)18(21)25)20-10-9-19-14-7-3-4-8-15(14)22(26)27/h3-4,7-8,12-13,19H,1-2,5-6,9-11H2,(H,20,23)/t12-,13+.
What are the key properties of 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2-nitroanilino)ethyl]acetamide?
2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2-nitroanilino)ethyl]acetamide has a molecular weight of 374.40 g/mol, XLogP of 1.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2-nitroanilino)ethyl]acetamide is sourced from PubChem (CID 9278370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).