[1-[(2-methylphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid

C21H30N2O5 — CID 24747601

IUPAC[1-[(2-methylphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid
SMILESCc1ccccc1CN1CCCC(C(=O)N2CCCCC2)C1.O=C(O)C(=O)O
InChIInChI=1S/C19H28N2O.C2H2O4/c1-16-8-3-4-9-17(16)14-20-11-7-10-18(15-20)19(22)21-12-5-2-6-13-21;3-1(4)2(5)6/h3-4,8-9,18H,2,5-7,10-15H2,1H3;(H,3,4)(H,5,6)
InChIKeyWTNZIURNLRLLSG-UHFFFAOYSA-N
MW390.48 g/mol
LogP2.38
Rot. Bonds3

About [1-[(2-methylphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid

[1-[(2-methylphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid (PubChem CID 24747601) has the molecular formula C21H30N2O5 and a molecular weight of 390.48 g/mol. Its IUPAC name is [1-[(2-methylphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid.

Molecular Properties

Compound Name[1-[(2-methylphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid
PubChem CID24747601
Molecular FormulaC21H30N2O5
Molecular Weight390.48 g/mol
Exact Mass390.22
IUPAC Name[1-[(2-methylphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid
SMILESCc1ccccc1CN1CCCC(C(=O)N2CCCCC2)C1.O=C(O)C(=O)O
InChIInChI=1S/C19H28N2O.C2H2O4/c1-16-8-3-4-9-17(16)14-20-11-7-10-18(15-20)19(22)21-12-5-2-6-13-21;3-1(4)2(5)6/h3-4,8-9,18H,2,5-7,10-15H2,1H3;(H,3,4)(H,5,6)
InChIKeyWTNZIURNLRLLSG-UHFFFAOYSA-N
XLogP2.38
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-{[1-(3-Phenylpropyl)-3-piperidinyl]carbonyl}azepane oxalate
CID 2930873
1-(2-Fluorobenzyl)-3-(1-pyrrolidinylcarbonyl)piperidine oxalate
CID 2933676
(3-Methyl-piperidin-1-yl)-[1-(3-phenyl-propyl)-piperidin-4-yl]-methanone
CID 647647
1-(3-Phenylpropyl)-4-(1-piperidinylcarbonyl)piperidine oxalate
CID 2903440
N-benzyl-1-(3-cyclohexen-1-ylmethyl)-N-ethyl-4-piperidinecarboxamide oxalate
CID 2903453
N-benzyl-1-(3-methylbutanoyl)-N-(2-phenylethyl)-4-piperidinamine oxalate
CID 2912084
3-(1-Piperidinylcarbonyl)-1-[2-(trifluoromethyl)benzyl]piperidine oxalate
CID 2932263
1-[(1-Benzyl-4-piperidinyl)carbonyl]-4-(3-phenyl-2-propen-1-yl)piperazine oxalate
CID 5731011
[1-(2-Methyl-3-phenyl-allyl)-piperidin-4-yl]-(4-methyl-piperidin-1-yl)-methanone
CID 9549379
(4-Methyl-piperidin-1-yl)-[1-(2-phenyl-propyl)-piperidin-4-yl]-methanone
CID 9549557
(1-benzylpiperidin-3-yl)(3,4-dihydroisoquinolin-2(1H)-yl)methanone oxalate
CID 9551835
(3,4-dihydroisoquinolin-2(1H)-yl)(1-(3-methylbenzyl)piperidin-3-yl)methanone oxalate
CID 9551836

Frequently Asked Questions

What is the IUPAC name of [1-[(2-methylphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid?
The IUPAC name of [1-[(2-methylphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid (CID 24747601) is [1-[(2-methylphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid.
What is the SMILES notation for [1-[(2-methylphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid?
The canonical SMILES for [1-[(2-methylphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid is Cc1ccccc1CN1CCCC(C(=O)N2CCCCC2)C1.O=C(O)C(=O)O.
What is the InChIKey of [1-[(2-methylphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid?
The InChIKey is WTNZIURNLRLLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O.C2H2O4/c1-16-8-3-4-9-17(16)14-20-11-7-10-18(15-20)19(22)21-12-5-2-6-13-21;3-1(4)2(5)6/h3-4,8-9,18H,2,5-7,10-15H2,1H3;(H,3,4)(H,5,6).
What are the key properties of [1-[(2-methylphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid?
[1-[(2-methylphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid has a molecular weight of 390.48 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-methylphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid is sourced from PubChem (CID 24747601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).