N-benzyl-N-butyl-1-[(5-chloro-2-hydroxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid

C26H33ClN2O6 — CID 163328429

IUPACN-benzyl-N-butyl-1-[(5-chloro-2-hydroxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid
SMILESCCCCN(Cc1ccccc1)C(=O)C1CCN(Cc2cc(Cl)ccc2O)CC1.O=C(O)C(=O)O
InChIInChI=1S/C24H31ClN2O2.C2H2O4/c1-2-3-13-27(17-19-7-5-4-6-8-19)24(29)20-11-14-26(15-12-20)18-21-16-22(25)9-10-23(21)28;3-1(4)2(5)6/h4-10,16,20,28H,2-3,11-15,17-18H2,1H3;(H,3,4)(H,5,6)
InChIKeySMRKZQFUJBDRHL-UHFFFAOYSA-N
MW505.01 g/mol
LogP4.24
Rot. Bonds8

About N-benzyl-N-butyl-1-[(5-chloro-2-hydroxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid

N-benzyl-N-butyl-1-[(5-chloro-2-hydroxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid (PubChem CID 163328429) has the molecular formula C26H33ClN2O6 and a molecular weight of 505.01 g/mol. Its IUPAC name is N-benzyl-N-butyl-1-[(5-chloro-2-hydroxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid.

Molecular Properties

Compound NameN-benzyl-N-butyl-1-[(5-chloro-2-hydroxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid
PubChem CID163328429
Molecular FormulaC26H33ClN2O6
Molecular Weight505.01 g/mol
Exact Mass504.20
IUPAC NameN-benzyl-N-butyl-1-[(5-chloro-2-hydroxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid
SMILESCCCCN(Cc1ccccc1)C(=O)C1CCN(Cc2cc(Cl)ccc2O)CC1.O=C(O)C(=O)O
InChIInChI=1S/C24H31ClN2O2.C2H2O4/c1-2-3-13-27(17-19-7-5-4-6-8-19)24(29)20-11-14-26(15-12-20)18-21-16-22(25)9-10-23(21)28;3-1(4)2(5)6/h4-10,16,20,28H,2-3,11-15,17-18H2,1H3;(H,3,4)(H,5,6)
InChIKeySMRKZQFUJBDRHL-UHFFFAOYSA-N
XLogP4.24
TPSA118.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.01
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-1-[(4-chlorophenyl)methyl]-N-ethylpiperidine-4-carboxamide;oxalic acid
CID 2903464
N-benzyl-N-butyl-1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid
CID 163328501
N-benzyl-N-butyl-1-[(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxamide
CID 4255296
N-benzyl-1-[(3-ethoxy-4-hydroxyphenyl)methyl]-N-ethylpiperidine-4-carboxamide
CID 3589734
N,N-dibenzyl-1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 43928205
N-benzyl-1-[(4-chlorophenyl)methyl]-N-methylpiperidine-4-carboxamide
CID 1076471
N-benzyl-N-(2-hydroxyethyl)-1-[(2-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 3994256
N-benzyl-1-(5-chloro-2-pyridinyl)-N-propylpiperidine-4-carboxamide
CID 55689806
N-benzyl-N-ethyl-1-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid
CID 44828320
N-benzyl-2-[(5-chloro-2-hydroxyphenyl)methyl]-N-[2-(dimethylamino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 51362600
N-benzyl-1-[(2-chlorophenyl)methyl]-N-methylpiperidin-4-amine;oxalic acid
CID 17369338
N-[(1S)-1-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide
CID 26278045

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-butyl-1-[(5-chloro-2-hydroxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid?
The IUPAC name of N-benzyl-N-butyl-1-[(5-chloro-2-hydroxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid (CID 163328429) is N-benzyl-N-butyl-1-[(5-chloro-2-hydroxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid.
What is the SMILES notation for N-benzyl-N-butyl-1-[(5-chloro-2-hydroxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid?
The canonical SMILES for N-benzyl-N-butyl-1-[(5-chloro-2-hydroxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid is CCCCN(Cc1ccccc1)C(=O)C1CCN(Cc2cc(Cl)ccc2O)CC1.O=C(O)C(=O)O.
What is the InChIKey of N-benzyl-N-butyl-1-[(5-chloro-2-hydroxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid?
The InChIKey is SMRKZQFUJBDRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN2O2.C2H2O4/c1-2-3-13-27(17-19-7-5-4-6-8-19)24(29)20-11-14-26(15-12-20)18-21-16-22(25)9-10-23(21)28;3-1(4)2(5)6/h4-10,16,20,28H,2-3,11-15,17-18H2,1H3;(H,3,4)(H,5,6).
What are the key properties of N-benzyl-N-butyl-1-[(5-chloro-2-hydroxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid?
N-benzyl-N-butyl-1-[(5-chloro-2-hydroxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid has a molecular weight of 505.01 g/mol, XLogP of 4.24, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-butyl-1-[(5-chloro-2-hydroxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid is sourced from PubChem (CID 163328429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).