[2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] adamantane-1-carboxylate

C21H27N3O5 — CID 9017889

IUPAC[2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] adamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(C3)C1)C2)NCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H27N3O5/c25-19(23-6-5-22-17-1-3-18(4-2-17)24(27)28)13-29-20(26)21-10-14-7-15(11-21)9-16(8-14)12-21/h1-4,14-16,22H,5-13H2,(H,23,25)
InChIKeyWDSVSWFLKQBOTA-UHFFFAOYSA-N
MW401.46 g/mol
LogP2.88
Rot. Bonds8

About [2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] adamantane-1-carboxylate

[2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] adamantane-1-carboxylate (PubChem CID 9017889) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is [2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] adamantane-1-carboxylate
PubChem CID9017889
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Name[2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] adamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(C3)C1)C2)NCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H27N3O5/c25-19(23-6-5-22-17-1-3-18(4-2-17)24(27)28)13-29-20(26)21-10-14-7-15(11-21)9-16(8-14)12-21/h1-4,14-16,22H,5-13H2,(H,23,25)
InChIKeyWDSVSWFLKQBOTA-UHFFFAOYSA-N
XLogP2.88
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.88
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'}

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Related Compounds

N-[3-[2-(4-nitroanilino)ethylamino]-3-oxopropyl]adamantane-1-carboxamide
CID 9308931
[2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] (2R)-oxolane-2-carboxylate
CID 8808226
[2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] 2,6-difluorobenzoate
CID 9203381
N-(1-adamantyl)-4-(4-nitroanilino)butanamide
CID 29198313
[2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] 2,5-dichlorobenzoate
CID 9203070
[2-(4-acetamidoanilino)-2-oxoethyl] adamantane-1-carboxylate
CID 4877219
2-(2-bromo-4-fluorophenoxy)-N-[2-(4-nitroanilino)ethyl]acetamide
CID 8807870
[2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 9013925
N-(1-adamantylmethyl)-2-(4-nitrophenoxy)acetamide
CID 7502123
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate
CID 98220749
2-(2,4-dichlorophenoxy)-N-[2-(4-nitroanilino)ethyl]acetamide
CID 9308338
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] adamantane-1-carboxylate
CID 4201775

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] adamantane-1-carboxylate?
The IUPAC name of [2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] adamantane-1-carboxylate (CID 9017889) is [2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] adamantane-1-carboxylate.
What is the SMILES notation for [2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] adamantane-1-carboxylate?
The canonical SMILES for [2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] adamantane-1-carboxylate is O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)NCCNc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] adamantane-1-carboxylate?
The InChIKey is WDSVSWFLKQBOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5/c25-19(23-6-5-22-17-1-3-18(4-2-17)24(27)28)13-29-20(26)21-10-14-7-15(11-21)9-16(8-14)12-21/h1-4,14-16,22H,5-13H2,(H,23,25).
What are the key properties of [2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] adamantane-1-carboxylate?
[2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] adamantane-1-carboxylate has a molecular weight of 401.46 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] adamantane-1-carboxylate is sourced from PubChem (CID 9017889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).