N-ethyl-N-(2-methylprop-2-enyl)-1-(pyridin-3-ylmethyl)piperidine-4-carboxamide;oxalic acid

C20H29N3O5 — CID 44828326

IUPACN-ethyl-N-(2-methylprop-2-enyl)-1-(pyridin-3-ylmethyl)piperidine-4-carboxamide;oxalic acid
SMILESC=C(C)CN(CC)C(=O)C1CCN(Cc2cccnc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C18H27N3O.C2H2O4/c1-4-21(13-15(2)3)18(22)17-7-10-20(11-8-17)14-16-6-5-9-19-12-16;3-1(4)2(5)6/h5-6,9,12,17H,2,4,7-8,10-11,13-14H2,1,3H3;(H,3,4)(H,5,6)
InChIKeyJNNNCPXUIHOVAJ-UHFFFAOYSA-N
MW391.47 g/mol
LogP1.87
Rot. Bonds6

About N-ethyl-N-(2-methylprop-2-enyl)-1-(pyridin-3-ylmethyl)piperidine-4-carboxamide;oxalic acid

N-ethyl-N-(2-methylprop-2-enyl)-1-(pyridin-3-ylmethyl)piperidine-4-carboxamide;oxalic acid (PubChem CID 44828326) has the molecular formula C20H29N3O5 and a molecular weight of 391.47 g/mol. Its IUPAC name is N-ethyl-N-(2-methylprop-2-enyl)-1-(pyridin-3-ylmethyl)piperidine-4-carboxamide;oxalic acid.

Molecular Properties

Compound NameN-ethyl-N-(2-methylprop-2-enyl)-1-(pyridin-3-ylmethyl)piperidine-4-carboxamide;oxalic acid
PubChem CID44828326
Molecular FormulaC20H29N3O5
Molecular Weight391.47 g/mol
Exact Mass391.21
IUPAC NameN-ethyl-N-(2-methylprop-2-enyl)-1-(pyridin-3-ylmethyl)piperidine-4-carboxamide;oxalic acid
SMILESC=C(C)CN(CC)C(=O)C1CCN(Cc2cccnc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C18H27N3O.C2H2O4/c1-4-21(13-15(2)3)18(22)17-7-10-20(11-8-17)14-16-6-5-9-19-12-16;3-1(4)2(5)6/h5-6,9,12,17H,2,4,7-8,10-11,13-14H2,1,3H3;(H,3,4)(H,5,6)
InChIKeyJNNNCPXUIHOVAJ-UHFFFAOYSA-N
XLogP1.87
TPSA111.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-(2-methylprop-2-enyl)-1-(pyridin-3-ylmethyl)piperidine-4-carboxamide;oxalic acid?
The IUPAC name of N-ethyl-N-(2-methylprop-2-enyl)-1-(pyridin-3-ylmethyl)piperidine-4-carboxamide;oxalic acid (CID 44828326) is N-ethyl-N-(2-methylprop-2-enyl)-1-(pyridin-3-ylmethyl)piperidine-4-carboxamide;oxalic acid.
What is the SMILES notation for N-ethyl-N-(2-methylprop-2-enyl)-1-(pyridin-3-ylmethyl)piperidine-4-carboxamide;oxalic acid?
The canonical SMILES for N-ethyl-N-(2-methylprop-2-enyl)-1-(pyridin-3-ylmethyl)piperidine-4-carboxamide;oxalic acid is C=C(C)CN(CC)C(=O)C1CCN(Cc2cccnc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of N-ethyl-N-(2-methylprop-2-enyl)-1-(pyridin-3-ylmethyl)piperidine-4-carboxamide;oxalic acid?
The InChIKey is JNNNCPXUIHOVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O.C2H2O4/c1-4-21(13-15(2)3)18(22)17-7-10-20(11-8-17)14-16-6-5-9-19-12-16;3-1(4)2(5)6/h5-6,9,12,17H,2,4,7-8,10-11,13-14H2,1,3H3;(H,3,4)(H,5,6).
What are the key properties of N-ethyl-N-(2-methylprop-2-enyl)-1-(pyridin-3-ylmethyl)piperidine-4-carboxamide;oxalic acid?
N-ethyl-N-(2-methylprop-2-enyl)-1-(pyridin-3-ylmethyl)piperidine-4-carboxamide;oxalic acid has a molecular weight of 391.47 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-(2-methylprop-2-enyl)-1-(pyridin-3-ylmethyl)piperidine-4-carboxamide;oxalic acid is sourced from PubChem (CID 44828326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).