ethyl 3-[3-[[5-(4-tert-butylcyclohexyl)oxy-2-pyridinyl]amino]piperidin-1-yl]propanoate

C25H41N3O3 — CID 90176828

IUPACethyl 3-[3-[[5-(4-tert-butylcyclohexyl)oxy-2-pyridinyl]amino]piperidin-1-yl]propanoate
SMILESCCOC(=O)CCN1CCCC(Nc2ccc(OC3CCC(C(C)(C)C)CC3)cn2)C1
InChIInChI=1S/C25H41N3O3/c1-5-30-24(29)14-16-28-15-6-7-20(18-28)27-23-13-12-22(17-26-23)31-21-10-8-19(9-11-21)25(2,3)4/h12-13,17,19-21H,5-11,14-16,18H2,1-4H3,(H,26,27)
InChIKeyMEHWAQGECMLYFK-UHFFFAOYSA-N
MW431.62 g/mol
LogP4.89
Rot. Bonds8

About ethyl 3-[3-[[5-(4-tert-butylcyclohexyl)oxy-2-pyridinyl]amino]piperidin-1-yl]propanoate

ethyl 3-[3-[[5-(4-tert-butylcyclohexyl)oxy-2-pyridinyl]amino]piperidin-1-yl]propanoate (PubChem CID 90176828) has the molecular formula C25H41N3O3 and a molecular weight of 431.62 g/mol. Its IUPAC name is ethyl 3-[3-[[5-(4-tert-butylcyclohexyl)oxy-2-pyridinyl]amino]piperidin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-[[5-(4-tert-butylcyclohexyl)oxy-2-pyridinyl]amino]piperidin-1-yl]propanoate
PubChem CID90176828
Molecular FormulaC25H41N3O3
Molecular Weight431.62 g/mol
Exact Mass431.31
IUPAC Nameethyl 3-[3-[[5-(4-tert-butylcyclohexyl)oxy-2-pyridinyl]amino]piperidin-1-yl]propanoate
SMILESCCOC(=O)CCN1CCCC(Nc2ccc(OC3CCC(C(C)(C)C)CC3)cn2)C1
InChIInChI=1S/C25H41N3O3/c1-5-30-24(29)14-16-28-15-6-7-20(18-28)27-23-13-12-22(17-26-23)31-21-10-8-19(9-11-21)25(2,3)4/h12-13,17,19-21H,5-11,14-16,18H2,1-4H3,(H,26,27)
InChIKeyMEHWAQGECMLYFK-UHFFFAOYSA-N
XLogP4.89
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.62
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[[5-(4-tert-butylcyclohexyl)oxy-2-pyridinyl]amino]piperidin-1-yl]propanoate?
The IUPAC name of ethyl 3-[3-[[5-(4-tert-butylcyclohexyl)oxy-2-pyridinyl]amino]piperidin-1-yl]propanoate (CID 90176828) is ethyl 3-[3-[[5-(4-tert-butylcyclohexyl)oxy-2-pyridinyl]amino]piperidin-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[3-[[5-(4-tert-butylcyclohexyl)oxy-2-pyridinyl]amino]piperidin-1-yl]propanoate?
The canonical SMILES for ethyl 3-[3-[[5-(4-tert-butylcyclohexyl)oxy-2-pyridinyl]amino]piperidin-1-yl]propanoate is CCOC(=O)CCN1CCCC(Nc2ccc(OC3CCC(C(C)(C)C)CC3)cn2)C1.
What is the InChIKey of ethyl 3-[3-[[5-(4-tert-butylcyclohexyl)oxy-2-pyridinyl]amino]piperidin-1-yl]propanoate?
The InChIKey is MEHWAQGECMLYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N3O3/c1-5-30-24(29)14-16-28-15-6-7-20(18-28)27-23-13-12-22(17-26-23)31-21-10-8-19(9-11-21)25(2,3)4/h12-13,17,19-21H,5-11,14-16,18H2,1-4H3,(H,26,27).
What are the key properties of ethyl 3-[3-[[5-(4-tert-butylcyclohexyl)oxy-2-pyridinyl]amino]piperidin-1-yl]propanoate?
ethyl 3-[3-[[5-(4-tert-butylcyclohexyl)oxy-2-pyridinyl]amino]piperidin-1-yl]propanoate has a molecular weight of 431.62 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[[5-(4-tert-butylcyclohexyl)oxy-2-pyridinyl]amino]piperidin-1-yl]propanoate is sourced from PubChem (CID 90176828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).