3-(1-adamantyl)-2-chloro-N-(2-methoxy-5-nitrophenyl)-3-oxopropanamide

C20H23ClN2O5 — CID 19347758

IUPAC3-(1-adamantyl)-2-chloro-N-(2-methoxy-5-nitrophenyl)-3-oxopropanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C(Cl)C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H23ClN2O5/c1-28-16-3-2-14(23(26)27)7-15(16)22-19(25)17(21)18(24)20-8-11-4-12(9-20)6-13(5-11)10-20/h2-3,7,11-13,17H,4-6,8-10H2,1H3,(H,22,25)
InChIKeyPDAYTJSFNRIUTJ-UHFFFAOYSA-N
MW406.87 g/mol
LogP3.93
Rot. Bonds6

About 3-(1-adamantyl)-2-chloro-N-(2-methoxy-5-nitrophenyl)-3-oxopropanamide

3-(1-adamantyl)-2-chloro-N-(2-methoxy-5-nitrophenyl)-3-oxopropanamide (PubChem CID 19347758) has the molecular formula C20H23ClN2O5 and a molecular weight of 406.87 g/mol. Its IUPAC name is 3-(1-adamantyl)-2-chloro-N-(2-methoxy-5-nitrophenyl)-3-oxopropanamide.

Molecular Properties

Compound Name3-(1-adamantyl)-2-chloro-N-(2-methoxy-5-nitrophenyl)-3-oxopropanamide
PubChem CID19347758
Molecular FormulaC20H23ClN2O5
Molecular Weight406.87 g/mol
Exact Mass406.13
IUPAC Name3-(1-adamantyl)-2-chloro-N-(2-methoxy-5-nitrophenyl)-3-oxopropanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C(Cl)C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H23ClN2O5/c1-28-16-3-2-14(23(26)27)7-15(16)22-19(25)17(21)18(24)20-8-11-4-12(9-20)6-13(5-11)10-20/h2-3,7,11-13,17H,4-6,8-10H2,1H3,(H,22,25)
InChIKeyPDAYTJSFNRIUTJ-UHFFFAOYSA-N
XLogP3.93
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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-methoxy-5-nitrophenyl)-2-(methylamino)propanamide
CID 60638823
(2S)-N-(2-methoxy-5-nitrophenyl)-2-phenylpropanamide
CID 897896
1-adamantylmethyl-[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]azanium
CID 8512236
(2S)-N-(2-methoxy-5-nitrophenyl)-2-(2,4,5-trichlorophenoxy)propanamide
CID 2564228
(2R)-N-(2-methoxy-5-nitrophenyl)-2-(2,4,5-trichlorophenoxy)propanamide
CID 2564232
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 7863163
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2585873
(2S)-N-(2-methoxy-5-nitrophenyl)-2-pyrrolidin-1-ium-1-ylpropanamide
CID 7815568
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] cyclobutanecarboxylate
CID 24687066
1-(2-methoxy-5-nitrophenyl)adamantane
CID 5305343
N-(2-methoxy-5-nitrophenyl)cyclohexanecarboxamide
CID 798555
N-(2-methoxy-5-nitrophenyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 55363375

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-2-chloro-N-(2-methoxy-5-nitrophenyl)-3-oxopropanamide?
The IUPAC name of 3-(1-adamantyl)-2-chloro-N-(2-methoxy-5-nitrophenyl)-3-oxopropanamide (CID 19347758) is 3-(1-adamantyl)-2-chloro-N-(2-methoxy-5-nitrophenyl)-3-oxopropanamide.
What is the SMILES notation for 3-(1-adamantyl)-2-chloro-N-(2-methoxy-5-nitrophenyl)-3-oxopropanamide?
The canonical SMILES for 3-(1-adamantyl)-2-chloro-N-(2-methoxy-5-nitrophenyl)-3-oxopropanamide is COc1ccc([N+](=O)[O-])cc1NC(=O)C(Cl)C(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-(1-adamantyl)-2-chloro-N-(2-methoxy-5-nitrophenyl)-3-oxopropanamide?
The InChIKey is PDAYTJSFNRIUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O5/c1-28-16-3-2-14(23(26)27)7-15(16)22-19(25)17(21)18(24)20-8-11-4-12(9-20)6-13(5-11)10-20/h2-3,7,11-13,17H,4-6,8-10H2,1H3,(H,22,25).
What are the key properties of 3-(1-adamantyl)-2-chloro-N-(2-methoxy-5-nitrophenyl)-3-oxopropanamide?
3-(1-adamantyl)-2-chloro-N-(2-methoxy-5-nitrophenyl)-3-oxopropanamide has a molecular weight of 406.87 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-2-chloro-N-(2-methoxy-5-nitrophenyl)-3-oxopropanamide is sourced from PubChem (CID 19347758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).