ethyl 5-chloro-6-[4-(phenylcarbamoylamino)piperidin-1-yl]pyridine-3-carboxylate

C20H23ClN4O3 — CID 24750878

IUPACethyl 5-chloro-6-[4-(phenylcarbamoylamino)piperidin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCC(NC(=O)Nc3ccccc3)CC2)c(Cl)c1
InChIInChI=1S/C20H23ClN4O3/c1-2-28-19(26)14-12-17(21)18(22-13-14)25-10-8-16(9-11-25)24-20(27)23-15-6-4-3-5-7-15/h3-7,12-13,16H,2,8-11H2,1H3,(H2,23,24,27)
InChIKeyWFBCZAMZMDXDFI-UHFFFAOYSA-N
MW402.88 g/mol
LogP3.70
Rot. Bonds5

About ethyl 5-chloro-6-[4-(phenylcarbamoylamino)piperidin-1-yl]pyridine-3-carboxylate

ethyl 5-chloro-6-[4-(phenylcarbamoylamino)piperidin-1-yl]pyridine-3-carboxylate (PubChem CID 24750878) has the molecular formula C20H23ClN4O3 and a molecular weight of 402.88 g/mol. Its IUPAC name is ethyl 5-chloro-6-[4-(phenylcarbamoylamino)piperidin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-6-[4-(phenylcarbamoylamino)piperidin-1-yl]pyridine-3-carboxylate
PubChem CID24750878
Molecular FormulaC20H23ClN4O3
Molecular Weight402.88 g/mol
Exact Mass402.15
IUPAC Nameethyl 5-chloro-6-[4-(phenylcarbamoylamino)piperidin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCC(NC(=O)Nc3ccccc3)CC2)c(Cl)c1
InChIInChI=1S/C20H23ClN4O3/c1-2-28-19(26)14-12-17(21)18(22-13-14)25-10-8-16(9-11-25)24-20(27)23-15-6-4-3-5-7-15/h3-7,12-13,16H,2,8-11H2,1H3,(H2,23,24,27)
InChIKeyWFBCZAMZMDXDFI-UHFFFAOYSA-N
XLogP3.70
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-6-[4-(phenylcarbamoylamino)piperidin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-chloro-6-[4-(phenylcarbamoylamino)piperidin-1-yl]pyridine-3-carboxylate (CID 24750878) is ethyl 5-chloro-6-[4-(phenylcarbamoylamino)piperidin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-chloro-6-[4-(phenylcarbamoylamino)piperidin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-chloro-6-[4-(phenylcarbamoylamino)piperidin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1cnc(N2CCC(NC(=O)Nc3ccccc3)CC2)c(Cl)c1.
What is the InChIKey of ethyl 5-chloro-6-[4-(phenylcarbamoylamino)piperidin-1-yl]pyridine-3-carboxylate?
The InChIKey is WFBCZAMZMDXDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O3/c1-2-28-19(26)14-12-17(21)18(22-13-14)25-10-8-16(9-11-25)24-20(27)23-15-6-4-3-5-7-15/h3-7,12-13,16H,2,8-11H2,1H3,(H2,23,24,27).
What are the key properties of ethyl 5-chloro-6-[4-(phenylcarbamoylamino)piperidin-1-yl]pyridine-3-carboxylate?
ethyl 5-chloro-6-[4-(phenylcarbamoylamino)piperidin-1-yl]pyridine-3-carboxylate has a molecular weight of 402.88 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-6-[4-(phenylcarbamoylamino)piperidin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 24750878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).