ethyl 2-[4-[3-(pyridin-2-ylamino)propyl]cyclohexyl]acetate

C18H28N2O2 — CID 162054880

IUPACethyl 2-[4-[3-(pyridin-2-ylamino)propyl]cyclohexyl]acetate
SMILESCCOC(=O)CC1CCC(CCCNc2ccccn2)CC1
InChIInChI=1S/C18H28N2O2/c1-2-22-18(21)14-16-10-8-15(9-11-16)6-5-13-20-17-7-3-4-12-19-17/h3-4,7,12,15-16H,2,5-6,8-11,13-14H2,1H3,(H,19,20)
InChIKeyYZATZNWKBSXDLS-UHFFFAOYSA-N
MW304.43 g/mol
LogP4.03
Rot. Bonds8

About ethyl 2-[4-[3-(pyridin-2-ylamino)propyl]cyclohexyl]acetate

ethyl 2-[4-[3-(pyridin-2-ylamino)propyl]cyclohexyl]acetate (PubChem CID 162054880) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is ethyl 2-[4-[3-(pyridin-2-ylamino)propyl]cyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[3-(pyridin-2-ylamino)propyl]cyclohexyl]acetate
PubChem CID162054880
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Nameethyl 2-[4-[3-(pyridin-2-ylamino)propyl]cyclohexyl]acetate
SMILESCCOC(=O)CC1CCC(CCCNc2ccccn2)CC1
InChIInChI=1S/C18H28N2O2/c1-2-22-18(21)14-16-10-8-15(9-11-16)6-5-13-20-17-7-3-4-12-19-17/h3-4,7,12,15-16H,2,5-6,8-11,13-14H2,1H3,(H,19,20)
InChIKeyYZATZNWKBSXDLS-UHFFFAOYSA-N
XLogP4.03
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[3-(pyridin-2-ylamino)propyl]cyclohexyl]acetate?
The IUPAC name of ethyl 2-[4-[3-(pyridin-2-ylamino)propyl]cyclohexyl]acetate (CID 162054880) is ethyl 2-[4-[3-(pyridin-2-ylamino)propyl]cyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[4-[3-(pyridin-2-ylamino)propyl]cyclohexyl]acetate?
The canonical SMILES for ethyl 2-[4-[3-(pyridin-2-ylamino)propyl]cyclohexyl]acetate is CCOC(=O)CC1CCC(CCCNc2ccccn2)CC1.
What is the InChIKey of ethyl 2-[4-[3-(pyridin-2-ylamino)propyl]cyclohexyl]acetate?
The InChIKey is YZATZNWKBSXDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-2-22-18(21)14-16-10-8-15(9-11-16)6-5-13-20-17-7-3-4-12-19-17/h3-4,7,12,15-16H,2,5-6,8-11,13-14H2,1H3,(H,19,20).
What are the key properties of ethyl 2-[4-[3-(pyridin-2-ylamino)propyl]cyclohexyl]acetate?
ethyl 2-[4-[3-(pyridin-2-ylamino)propyl]cyclohexyl]acetate has a molecular weight of 304.43 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[3-(pyridin-2-ylamino)propyl]cyclohexyl]acetate is sourced from PubChem (CID 162054880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).