methyl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxylate

C19H29N3O3 — CID 118263711

IUPACmethyl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1N1CCC(NC2CCCCC2)C(CO)C1
InChIInChI=1S/C19H29N3O3/c1-25-19(24)16-8-5-10-20-18(16)22-11-9-17(14(12-22)13-23)21-15-6-3-2-4-7-15/h5,8,10,14-15,17,21,23H,2-4,6-7,9,11-13H2,1H3
InChIKeyMLCJCFNSCWDGMR-UHFFFAOYSA-N
MW347.46 g/mol
LogP1.98
Rot. Bonds5

About methyl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxylate

methyl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxylate (PubChem CID 118263711) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is methyl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxylate
PubChem CID118263711
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Namemethyl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1N1CCC(NC2CCCCC2)C(CO)C1
InChIInChI=1S/C19H29N3O3/c1-25-19(24)16-8-5-10-20-18(16)22-11-9-17(14(12-22)13-23)21-15-6-3-2-4-7-15/h5,8,10,14-15,17,21,23H,2-4,6-7,9,11-13H2,1H3
InChIKeyMLCJCFNSCWDGMR-UHFFFAOYSA-N
XLogP1.98
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxylate (CID 118263711) is methyl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxylate is COC(=O)c1cccnc1N1CCC(NC2CCCCC2)C(CO)C1.
What is the InChIKey of methyl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxylate?
The InChIKey is MLCJCFNSCWDGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3/c1-25-19(24)16-8-5-10-20-18(16)22-11-9-17(14(12-22)13-23)21-15-6-3-2-4-7-15/h5,8,10,14-15,17,21,23H,2-4,6-7,9,11-13H2,1H3.
What are the key properties of methyl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxylate?
methyl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxylate has a molecular weight of 347.46 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 118263711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).