ethyl 1-[2-oxo-2-(pyridin-2-ylamino)ethyl]-4-phenylpiperidine-4-carboxylate;hydrochloride

C21H26ClN3O3 — CID 126478028

IUPACethyl 1-[2-oxo-2-(pyridin-2-ylamino)ethyl]-4-phenylpiperidine-4-carboxylate;hydrochloride
SMILESCCOC(=O)C1(c2ccccc2)CCN(CC(=O)Nc2ccccn2)CC1.Cl
InChIInChI=1S/C21H25N3O3.ClH/c1-2-27-20(26)21(17-8-4-3-5-9-17)11-14-24(15-12-21)16-19(25)23-18-10-6-7-13-22-18;/h3-10,13H,2,11-12,14-16H2,1H3,(H,22,23,25);1H
InChIKeyVCBQRLWDOSTLDU-UHFFFAOYSA-N
MW403.91 g/mol
LogP3.04
Rot. Bonds6

About ethyl 1-[2-oxo-2-(pyridin-2-ylamino)ethyl]-4-phenylpiperidine-4-carboxylate;hydrochloride

ethyl 1-[2-oxo-2-(pyridin-2-ylamino)ethyl]-4-phenylpiperidine-4-carboxylate;hydrochloride (PubChem CID 126478028) has the molecular formula C21H26ClN3O3 and a molecular weight of 403.91 g/mol. Its IUPAC name is ethyl 1-[2-oxo-2-(pyridin-2-ylamino)ethyl]-4-phenylpiperidine-4-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 1-[2-oxo-2-(pyridin-2-ylamino)ethyl]-4-phenylpiperidine-4-carboxylate;hydrochloride
PubChem CID126478028
Molecular FormulaC21H26ClN3O3
Molecular Weight403.91 g/mol
Exact Mass403.17
IUPAC Nameethyl 1-[2-oxo-2-(pyridin-2-ylamino)ethyl]-4-phenylpiperidine-4-carboxylate;hydrochloride
SMILESCCOC(=O)C1(c2ccccc2)CCN(CC(=O)Nc2ccccn2)CC1.Cl
InChIInChI=1S/C21H25N3O3.ClH/c1-2-27-20(26)21(17-8-4-3-5-9-17)11-14-24(15-12-21)16-19(25)23-18-10-6-7-13-22-18;/h3-10,13H,2,11-12,14-16H2,1H3,(H,22,23,25);1H
InChIKeyVCBQRLWDOSTLDU-UHFFFAOYSA-N
XLogP3.04
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-oxo-2-(pyridin-2-ylamino)ethyl]-4-phenylpiperidine-4-carboxylate;hydrochloride?
The IUPAC name of ethyl 1-[2-oxo-2-(pyridin-2-ylamino)ethyl]-4-phenylpiperidine-4-carboxylate;hydrochloride (CID 126478028) is ethyl 1-[2-oxo-2-(pyridin-2-ylamino)ethyl]-4-phenylpiperidine-4-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 1-[2-oxo-2-(pyridin-2-ylamino)ethyl]-4-phenylpiperidine-4-carboxylate;hydrochloride?
The canonical SMILES for ethyl 1-[2-oxo-2-(pyridin-2-ylamino)ethyl]-4-phenylpiperidine-4-carboxylate;hydrochloride is CCOC(=O)C1(c2ccccc2)CCN(CC(=O)Nc2ccccn2)CC1.Cl.
What is the InChIKey of ethyl 1-[2-oxo-2-(pyridin-2-ylamino)ethyl]-4-phenylpiperidine-4-carboxylate;hydrochloride?
The InChIKey is VCBQRLWDOSTLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3.ClH/c1-2-27-20(26)21(17-8-4-3-5-9-17)11-14-24(15-12-21)16-19(25)23-18-10-6-7-13-22-18;/h3-10,13H,2,11-12,14-16H2,1H3,(H,22,23,25);1H.
What are the key properties of ethyl 1-[2-oxo-2-(pyridin-2-ylamino)ethyl]-4-phenylpiperidine-4-carboxylate;hydrochloride?
ethyl 1-[2-oxo-2-(pyridin-2-ylamino)ethyl]-4-phenylpiperidine-4-carboxylate;hydrochloride has a molecular weight of 403.91 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-oxo-2-(pyridin-2-ylamino)ethyl]-4-phenylpiperidine-4-carboxylate;hydrochloride is sourced from PubChem (CID 126478028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).