N-benzyl-N-butyl-1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid

C33H40N2O6 — CID 163328501

IUPACN-benzyl-N-butyl-1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid
SMILESCCCCN(Cc1ccccc1)C(=O)C1CCN(Cc2cccc(OCc3ccccc3)c2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C31H38N2O2.C2H2O4/c1-2-3-19-33(24-26-11-6-4-7-12-26)31(34)29-17-20-32(21-18-29)23-28-15-10-16-30(22-28)35-25-27-13-8-5-9-14-27;3-1(4)2(5)6/h4-16,22,29H,2-3,17-21,23-25H2,1H3;(H,3,4)(H,5,6)
InChIKeyNCOCJSLZXCEASD-UHFFFAOYSA-N
MW560.69 g/mol
LogP5.46
Rot. Bonds11

About N-benzyl-N-butyl-1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid

N-benzyl-N-butyl-1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid (PubChem CID 163328501) has the molecular formula C33H40N2O6 and a molecular weight of 560.69 g/mol. Its IUPAC name is N-benzyl-N-butyl-1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid.

Molecular Properties

Compound NameN-benzyl-N-butyl-1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid
PubChem CID163328501
Molecular FormulaC33H40N2O6
Molecular Weight560.69 g/mol
Exact Mass560.29
IUPAC NameN-benzyl-N-butyl-1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid
SMILESCCCCN(Cc1ccccc1)C(=O)C1CCN(Cc2cccc(OCc3ccccc3)c2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C31H38N2O2.C2H2O4/c1-2-3-19-33(24-26-11-6-4-7-12-26)31(34)29-17-20-32(21-18-29)23-28-15-10-16-30(22-28)35-25-27-13-8-5-9-14-27;3-1(4)2(5)6/h4-16,22,29H,2-3,17-21,23-25H2,1H3;(H,3,4)(H,5,6)
InChIKeyNCOCJSLZXCEASD-UHFFFAOYSA-N
XLogP5.46
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.69
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-[2-(dimethylamino)ethyl]-1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide
CID 3545948
N-benzyl-N-methyl-1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide
CID 1076502
N-benzyl-N-ethyl-1-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid
CID 44828320
N-butyl-1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide
CID 51361887
oxalic acid;1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide
CID 23724163
1-[(3-ethoxyphenyl)methyl]-N,N-diethylpiperidine-4-carboxamide
CID 43918618
oxalic acid;[1-[(3-phenylmethoxyphenyl)methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 163328359
N-benzyl-N-butyl-1-[(5-chloro-2-hydroxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid
CID 163328429
1-[(3-butoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4544564
N-[2-(diethylamino)ethyl]-1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide
CID 3995388
N-benzyl-N-(2-hydroxyethyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide
CID 2903593
[1-[(3-phenylmethoxyphenyl)methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 3493340

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-butyl-1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid?
The IUPAC name of N-benzyl-N-butyl-1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid (CID 163328501) is N-benzyl-N-butyl-1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid.
What is the SMILES notation for N-benzyl-N-butyl-1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid?
The canonical SMILES for N-benzyl-N-butyl-1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid is CCCCN(Cc1ccccc1)C(=O)C1CCN(Cc2cccc(OCc3ccccc3)c2)CC1.O=C(O)C(=O)O.
What is the InChIKey of N-benzyl-N-butyl-1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid?
The InChIKey is NCOCJSLZXCEASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O2.C2H2O4/c1-2-3-19-33(24-26-11-6-4-7-12-26)31(34)29-17-20-32(21-18-29)23-28-15-10-16-30(22-28)35-25-27-13-8-5-9-14-27;3-1(4)2(5)6/h4-16,22,29H,2-3,17-21,23-25H2,1H3;(H,3,4)(H,5,6).
What are the key properties of N-benzyl-N-butyl-1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid?
N-benzyl-N-butyl-1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid has a molecular weight of 560.69 g/mol, XLogP of 5.46, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-butyl-1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid is sourced from PubChem (CID 163328501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).