ethyl 2-[4-[2-(pyridin-2-ylamino)ethylamino]cyclohexyl]acetate

C17H27N3O2 — CID 86722966

IUPACethyl 2-[4-[2-(pyridin-2-ylamino)ethylamino]cyclohexyl]acetate
SMILESCCOC(=O)CC1CCC(NCCNc2ccccn2)CC1
InChIInChI=1S/C17H27N3O2/c1-2-22-17(21)13-14-6-8-15(9-7-14)18-11-12-20-16-5-3-4-10-19-16/h3-5,10,14-15,18H,2,6-9,11-13H2,1H3,(H,19,20)
InChIKeyXNSZBTUKGKRGSW-UHFFFAOYSA-N
MW305.42 g/mol
LogP2.60
Rot. Bonds8

About ethyl 2-[4-[2-(pyridin-2-ylamino)ethylamino]cyclohexyl]acetate

ethyl 2-[4-[2-(pyridin-2-ylamino)ethylamino]cyclohexyl]acetate (PubChem CID 86722966) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is ethyl 2-[4-[2-(pyridin-2-ylamino)ethylamino]cyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[2-(pyridin-2-ylamino)ethylamino]cyclohexyl]acetate
PubChem CID86722966
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Nameethyl 2-[4-[2-(pyridin-2-ylamino)ethylamino]cyclohexyl]acetate
SMILESCCOC(=O)CC1CCC(NCCNc2ccccn2)CC1
InChIInChI=1S/C17H27N3O2/c1-2-22-17(21)13-14-6-8-15(9-7-14)18-11-12-20-16-5-3-4-10-19-16/h3-5,10,14-15,18H,2,6-9,11-13H2,1H3,(H,19,20)
InChIKeyXNSZBTUKGKRGSW-UHFFFAOYSA-N
XLogP2.60
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-(pyridin-2-ylamino)ethylamino]cyclohexyl]acetate?
The IUPAC name of ethyl 2-[4-[2-(pyridin-2-ylamino)ethylamino]cyclohexyl]acetate (CID 86722966) is ethyl 2-[4-[2-(pyridin-2-ylamino)ethylamino]cyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[4-[2-(pyridin-2-ylamino)ethylamino]cyclohexyl]acetate?
The canonical SMILES for ethyl 2-[4-[2-(pyridin-2-ylamino)ethylamino]cyclohexyl]acetate is CCOC(=O)CC1CCC(NCCNc2ccccn2)CC1.
What is the InChIKey of ethyl 2-[4-[2-(pyridin-2-ylamino)ethylamino]cyclohexyl]acetate?
The InChIKey is XNSZBTUKGKRGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-2-22-17(21)13-14-6-8-15(9-7-14)18-11-12-20-16-5-3-4-10-19-16/h3-5,10,14-15,18H,2,6-9,11-13H2,1H3,(H,19,20).
What are the key properties of ethyl 2-[4-[2-(pyridin-2-ylamino)ethylamino]cyclohexyl]acetate?
ethyl 2-[4-[2-(pyridin-2-ylamino)ethylamino]cyclohexyl]acetate has a molecular weight of 305.42 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-(pyridin-2-ylamino)ethylamino]cyclohexyl]acetate is sourced from PubChem (CID 86722966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).