N-butyl-N-methyl-1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidine-4-carboxamide;oxalic acid

C23H34N2O5 — CID 6398934

IUPACN-butyl-N-methyl-1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidine-4-carboxamide;oxalic acid
SMILESCCCCN(C)C(=O)C1CCN(C/C(C)=C/c2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C21H32N2O.C2H2O4/c1-4-5-13-22(3)21(24)20-11-14-23(15-12-20)17-18(2)16-19-9-7-6-8-10-19;3-1(4)2(5)6/h6-10,16,20H,4-5,11-15,17H2,1-3H3;(H,3,4)(H,5,6)/b18-16+;
InChIKeyNHSXJNMBRGIIRZ-HYNBPGMHSA-N
MW418.53 g/mol
LogP3.22
Rot. Bonds7

About N-butyl-N-methyl-1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidine-4-carboxamide;oxalic acid

N-butyl-N-methyl-1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidine-4-carboxamide;oxalic acid (PubChem CID 6398934) has the molecular formula C23H34N2O5 and a molecular weight of 418.53 g/mol. Its IUPAC name is N-butyl-N-methyl-1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidine-4-carboxamide;oxalic acid.

Molecular Properties

Compound NameN-butyl-N-methyl-1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidine-4-carboxamide;oxalic acid
PubChem CID6398934
Molecular FormulaC23H34N2O5
Molecular Weight418.53 g/mol
Exact Mass418.25
IUPAC NameN-butyl-N-methyl-1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidine-4-carboxamide;oxalic acid
SMILESCCCCN(C)C(=O)C1CCN(C/C(C)=C/c2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C21H32N2O.C2H2O4/c1-4-5-13-22(3)21(24)20-11-14-23(15-12-20)17-18(2)16-19-9-7-6-8-10-19;3-1(4)2(5)6/h6-10,16,20H,4-5,11-15,17H2,1-3H3;(H,3,4)(H,5,6)/b18-16+;
InChIKeyNHSXJNMBRGIIRZ-HYNBPGMHSA-N
XLogP3.22
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-methyl-1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidine-4-carboxamide;oxalic acid?
The IUPAC name of N-butyl-N-methyl-1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidine-4-carboxamide;oxalic acid (CID 6398934) is N-butyl-N-methyl-1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidine-4-carboxamide;oxalic acid.
What is the SMILES notation for N-butyl-N-methyl-1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidine-4-carboxamide;oxalic acid?
The canonical SMILES for N-butyl-N-methyl-1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidine-4-carboxamide;oxalic acid is CCCCN(C)C(=O)C1CCN(C/C(C)=C/c2ccccc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of N-butyl-N-methyl-1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidine-4-carboxamide;oxalic acid?
The InChIKey is NHSXJNMBRGIIRZ-HYNBPGMHSA-N. The full InChI is InChI=1S/C21H32N2O.C2H2O4/c1-4-5-13-22(3)21(24)20-11-14-23(15-12-20)17-18(2)16-19-9-7-6-8-10-19;3-1(4)2(5)6/h6-10,16,20H,4-5,11-15,17H2,1-3H3;(H,3,4)(H,5,6)/b18-16+;.
What are the key properties of N-butyl-N-methyl-1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidine-4-carboxamide;oxalic acid?
N-butyl-N-methyl-1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidine-4-carboxamide;oxalic acid has a molecular weight of 418.53 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-methyl-1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidine-4-carboxamide;oxalic acid is sourced from PubChem (CID 6398934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).