ethyl 3-[2-(N-formyl-2-methylanilino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C20H29N3O3 — CID 87343806

IUPACethyl 3-[2-(N-formyl-2-methylanilino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1C2CCC1CC(NCCN(C=O)c1ccccc1C)C2
InChIInChI=1S/C20H29N3O3/c1-3-26-20(25)23-17-8-9-18(23)13-16(12-17)21-10-11-22(14-24)19-7-5-4-6-15(19)2/h4-7,14,16-18,21H,3,8-13H2,1-2H3
InChIKeyJXPMKPZOGYNDSI-UHFFFAOYSA-N
MW359.47 g/mol
LogP2.70
Rot. Bonds7

About ethyl 3-[2-(N-formyl-2-methylanilino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate

ethyl 3-[2-(N-formyl-2-methylanilino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 87343806) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is ethyl 3-[2-(N-formyl-2-methylanilino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-(N-formyl-2-methylanilino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID87343806
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Nameethyl 3-[2-(N-formyl-2-methylanilino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1C2CCC1CC(NCCN(C=O)c1ccccc1C)C2
InChIInChI=1S/C20H29N3O3/c1-3-26-20(25)23-17-8-9-18(23)13-16(12-17)21-10-11-22(14-24)19-7-5-4-6-15(19)2/h4-7,14,16-18,21H,3,8-13H2,1-2H3
InChIKeyJXPMKPZOGYNDSI-UHFFFAOYSA-N
XLogP2.70
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(N-formyl-2-methylanilino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of ethyl 3-[2-(N-formyl-2-methylanilino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 87343806) is ethyl 3-[2-(N-formyl-2-methylanilino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for ethyl 3-[2-(N-formyl-2-methylanilino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for ethyl 3-[2-(N-formyl-2-methylanilino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate is CCOC(=O)N1C2CCC1CC(NCCN(C=O)c1ccccc1C)C2.
What is the InChIKey of ethyl 3-[2-(N-formyl-2-methylanilino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is JXPMKPZOGYNDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-3-26-20(25)23-17-8-9-18(23)13-16(12-17)21-10-11-22(14-24)19-7-5-4-6-15(19)2/h4-7,14,16-18,21H,3,8-13H2,1-2H3.
What are the key properties of ethyl 3-[2-(N-formyl-2-methylanilino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
ethyl 3-[2-(N-formyl-2-methylanilino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 359.47 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(N-formyl-2-methylanilino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 87343806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).