[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate

C22H27N3O6 — CID 55328166

IUPAC[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate
SMILESCC(=O)NC12CC3CC(C1)CC(C(=O)OCC(=O)Nc1ccc(C)cc1[N+](=O)[O-])(C3)C2
InChIInChI=1S/C22H27N3O6/c1-13-3-4-17(18(5-13)25(29)30)23-19(27)11-31-20(28)21-7-15-6-16(8-21)10-22(9-15,12-21)24-14(2)26/h3-5,15-16H,6-12H2,1-2H3,(H,23,27)(H,24,26)
InChIKeyPKVXQNXRMNEZCJ-UHFFFAOYSA-N
MW429.47 g/mol
LogP2.86
Rot. Bonds6

About [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate

[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate (PubChem CID 55328166) has the molecular formula C22H27N3O6 and a molecular weight of 429.47 g/mol. Its IUPAC name is [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate
PubChem CID55328166
Molecular FormulaC22H27N3O6
Molecular Weight429.47 g/mol
Exact Mass429.19
IUPAC Name[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate
SMILESCC(=O)NC12CC3CC(C1)CC(C(=O)OCC(=O)Nc1ccc(C)cc1[N+](=O)[O-])(C3)C2
InChIInChI=1S/C22H27N3O6/c1-13-3-4-17(18(5-13)25(29)30)23-19(27)11-31-20(28)21-7-15-6-16(8-21)10-22(9-15,12-21)24-14(2)26/h3-5,15-16H,6-12H2,1-2H3,(H,23,27)(H,24,26)
InChIKeyPKVXQNXRMNEZCJ-UHFFFAOYSA-N
XLogP2.86
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-bromo-2-methylanilino)-2-oxoethyl] (5R,7R)-3-acetamidoadamantane-1-carboxylate
CID 98215186
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] adamantane-1-carboxylate
CID 4201775
[2-(3,4-dimethoxyanilino)-2-oxoethyl] (5R,7R)-3-acetamidoadamantane-1-carboxylate
CID 98365562
(2,5-dimethylphenyl)methyl 3-acetamidoadamantane-1-carboxylate
CID 55328213
[2-(2,4-dimethylanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7448096
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate
CID 2094471
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
CID 98401636
[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate
CID 16544343
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7458807
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (5S,7S)-3-acetamidoadamantane-1-carboxylate
CID 98244288
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate
CID 98220749
[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate
CID 29351125

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate?
The IUPAC name of [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate (CID 55328166) is [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate.
What is the SMILES notation for [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate?
The canonical SMILES for [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate is CC(=O)NC12CC3CC(C1)CC(C(=O)OCC(=O)Nc1ccc(C)cc1[N+](=O)[O-])(C3)C2.
What is the InChIKey of [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate?
The InChIKey is PKVXQNXRMNEZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O6/c1-13-3-4-17(18(5-13)25(29)30)23-19(27)11-31-20(28)21-7-15-6-16(8-21)10-22(9-15,12-21)24-14(2)26/h3-5,15-16H,6-12H2,1-2H3,(H,23,27)(H,24,26).
What are the key properties of [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate?
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate has a molecular weight of 429.47 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate is sourced from PubChem (CID 55328166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).