ethyl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-5,6-dimethylpyridine-3-carboxylate

C22H35N3O3 — CID 118263724

IUPACethyl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-5,6-dimethylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C)c(C)nc1N1CCC(NC2CCCCC2)C(CO)C1
InChIInChI=1S/C22H35N3O3/c1-4-28-22(27)19-12-15(2)16(3)23-21(19)25-11-10-20(17(13-25)14-26)24-18-8-6-5-7-9-18/h12,17-18,20,24,26H,4-11,13-14H2,1-3H3
InChIKeyGDKBFOSCNLSMLN-UHFFFAOYSA-N
MW389.54 g/mol
LogP2.98
Rot. Bonds6

About ethyl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-5,6-dimethylpyridine-3-carboxylate

ethyl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-5,6-dimethylpyridine-3-carboxylate (PubChem CID 118263724) has the molecular formula C22H35N3O3 and a molecular weight of 389.54 g/mol. Its IUPAC name is ethyl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-5,6-dimethylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-5,6-dimethylpyridine-3-carboxylate
PubChem CID118263724
Molecular FormulaC22H35N3O3
Molecular Weight389.54 g/mol
Exact Mass389.27
IUPAC Nameethyl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-5,6-dimethylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C)c(C)nc1N1CCC(NC2CCCCC2)C(CO)C1
InChIInChI=1S/C22H35N3O3/c1-4-28-22(27)19-12-15(2)16(3)23-21(19)25-11-10-20(17(13-25)14-26)24-18-8-6-5-7-9-18/h12,17-18,20,24,26H,4-11,13-14H2,1-3H3
InChIKeyGDKBFOSCNLSMLN-UHFFFAOYSA-N
XLogP2.98
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-5,6-dimethylpyridine-3-carboxylate?
The IUPAC name of ethyl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-5,6-dimethylpyridine-3-carboxylate (CID 118263724) is ethyl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-5,6-dimethylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-5,6-dimethylpyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-5,6-dimethylpyridine-3-carboxylate is CCOC(=O)c1cc(C)c(C)nc1N1CCC(NC2CCCCC2)C(CO)C1.
What is the InChIKey of ethyl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-5,6-dimethylpyridine-3-carboxylate?
The InChIKey is GDKBFOSCNLSMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O3/c1-4-28-22(27)19-12-15(2)16(3)23-21(19)25-11-10-20(17(13-25)14-26)24-18-8-6-5-7-9-18/h12,17-18,20,24,26H,4-11,13-14H2,1-3H3.
What are the key properties of ethyl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-5,6-dimethylpyridine-3-carboxylate?
ethyl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-5,6-dimethylpyridine-3-carboxylate has a molecular weight of 389.54 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-5,6-dimethylpyridine-3-carboxylate is sourced from PubChem (CID 118263724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).