[2-(dicyclohexylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate

C21H29N3O5 — CID 3279800

IUPAC[2-(dicyclohexylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate
SMILESNc1ccc(C(=O)OCC(=O)N(C2CCCCC2)C2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H29N3O5/c22-18-12-11-15(13-19(18)24(27)28)21(26)29-14-20(25)23(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h11-13,16-17H,1-10,14,22H2
InChIKeyCEYRINAYLMTAHF-UHFFFAOYSA-N
MW403.48 g/mol
LogP3.83
Rot. Bonds6

About [2-(dicyclohexylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate

[2-(dicyclohexylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate (PubChem CID 3279800) has the molecular formula C21H29N3O5 and a molecular weight of 403.48 g/mol. Its IUPAC name is [2-(dicyclohexylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(dicyclohexylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate
PubChem CID3279800
Molecular FormulaC21H29N3O5
Molecular Weight403.48 g/mol
Exact Mass403.21
IUPAC Name[2-(dicyclohexylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate
SMILESNc1ccc(C(=O)OCC(=O)N(C2CCCCC2)C2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H29N3O5/c22-18-12-11-15(13-19(18)24(27)28)21(26)29-14-20(25)23(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h11-13,16-17H,1-10,14,22H2
InChIKeyCEYRINAYLMTAHF-UHFFFAOYSA-N
XLogP3.83
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 55318945
[2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 51914299
cyclohexyl 4-amino-3-nitrobenzoate
CID 47143466
[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7650963
[2-(dicyclohexylamino)-2-oxoethyl] 4-iodobenzoate
CID 2388025
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781532
oxolan-2-ylmethyl 4-amino-3-nitrobenzoate
CID 42915193
[2-(dicyclohexylamino)-2-oxoethyl] 2-(2-nitrophenyl)acetate
CID 55316063
[2-(dicyclohexylamino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2387598
[2-(dicyclohexylamino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2411143
[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 40834653
[2-(dicyclohexylamino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 55310534

Frequently Asked Questions

What is the IUPAC name of [2-(dicyclohexylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate?
The IUPAC name of [2-(dicyclohexylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate (CID 3279800) is [2-(dicyclohexylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate.
What is the SMILES notation for [2-(dicyclohexylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate?
The canonical SMILES for [2-(dicyclohexylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate is Nc1ccc(C(=O)OCC(=O)N(C2CCCCC2)C2CCCCC2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(dicyclohexylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate?
The InChIKey is CEYRINAYLMTAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O5/c22-18-12-11-15(13-19(18)24(27)28)21(26)29-14-20(25)23(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h11-13,16-17H,1-10,14,22H2.
What are the key properties of [2-(dicyclohexylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate?
[2-(dicyclohexylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate has a molecular weight of 403.48 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dicyclohexylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate is sourced from PubChem (CID 3279800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).