N-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-(1-ethyl-3-methylpyrazole-4-carbonyl)piperidin-3-yl]-N-methylacetamide

C29H35ClN4O3 — CID 110079054

IUPACN-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-(1-ethyl-3-methylpyrazole-4-carbonyl)piperidin-3-yl]-N-methylacetamide
SMILESCCn1cc(C(=O)N2CCCC(COc3cccc(Cl)c3)(CC(=O)N(C)Cc3ccccc3)C2)c(C)n1
InChIInChI=1S/C29H35ClN4O3/c1-4-34-19-26(22(2)31-34)28(36)33-15-9-14-29(20-33,21-37-25-13-8-12-24(30)16-25)17-27(35)32(3)18-23-10-6-5-7-11-23/h5-8,10-13,16,19H,4,9,14-15,17-18,20-21H2,1-3H3
InChIKeyAFZBKSQNMJACHP-UHFFFAOYSA-N
MW523.08 g/mol
LogP5.21
Rot. Bonds9

About N-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-(1-ethyl-3-methylpyrazole-4-carbonyl)piperidin-3-yl]-N-methylacetamide

N-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-(1-ethyl-3-methylpyrazole-4-carbonyl)piperidin-3-yl]-N-methylacetamide (PubChem CID 110079054) has the molecular formula C29H35ClN4O3 and a molecular weight of 523.08 g/mol. Its IUPAC name is N-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-(1-ethyl-3-methylpyrazole-4-carbonyl)piperidin-3-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-(1-ethyl-3-methylpyrazole-4-carbonyl)piperidin-3-yl]-N-methylacetamide
PubChem CID110079054
Molecular FormulaC29H35ClN4O3
Molecular Weight523.08 g/mol
Exact Mass522.24
IUPAC NameN-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-(1-ethyl-3-methylpyrazole-4-carbonyl)piperidin-3-yl]-N-methylacetamide
SMILESCCn1cc(C(=O)N2CCCC(COc3cccc(Cl)c3)(CC(=O)N(C)Cc3ccccc3)C2)c(C)n1
InChIInChI=1S/C29H35ClN4O3/c1-4-34-19-26(22(2)31-34)28(36)33-15-9-14-29(20-33,21-37-25-13-8-12-24(30)16-25)17-27(35)32(3)18-23-10-6-5-7-11-23/h5-8,10-13,16,19H,4,9,14-15,17-18,20-21H2,1-3H3
InChIKeyAFZBKSQNMJACHP-UHFFFAOYSA-N
XLogP5.21
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.08
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-N-methylacetamide
CID 125007268
2-[3-[(3-chlorophenoxy)methyl]-1-(1-ethyl-3-methylpyrazole-4-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110078054
N-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-(2-pyrazol-1-ylacetyl)piperidin-3-yl]-N-methylacetamide
CID 110079032
N-benzyl-2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-(3-fluoro-4-methylbenzoyl)piperidin-3-yl]-N-methylacetamide
CID 125010566
N-benzyl-2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]-N-methylacetamide
CID 124985555
N-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-(2-imidazol-1-ylacetyl)piperidin-3-yl]-N-methylacetamide
CID 110079041
N-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-(4,4-difluorocyclohexanecarbonyl)piperidin-3-yl]-N-methylacetamide
CID 110079046
N-benzyl-2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidin-3-yl]-N-methylacetamide
CID 124993954
N-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl]-N-methylacetamide
CID 110079037
N-benzyl-2-[(3R)-1-(2,6-dichlorobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-N-methylacetamide
CID 124973613
N-benzyl-2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[2-(2-ethylimidazol-1-yl)acetyl]piperidin-3-yl]-N-methylacetamide
CID 124980930
N-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-[2-(4-fluorophenoxy)acetyl]piperidin-3-yl]-N-methylacetamide
CID 110079068

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-(1-ethyl-3-methylpyrazole-4-carbonyl)piperidin-3-yl]-N-methylacetamide?
The IUPAC name of N-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-(1-ethyl-3-methylpyrazole-4-carbonyl)piperidin-3-yl]-N-methylacetamide (CID 110079054) is N-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-(1-ethyl-3-methylpyrazole-4-carbonyl)piperidin-3-yl]-N-methylacetamide.
What is the SMILES notation for N-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-(1-ethyl-3-methylpyrazole-4-carbonyl)piperidin-3-yl]-N-methylacetamide?
The canonical SMILES for N-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-(1-ethyl-3-methylpyrazole-4-carbonyl)piperidin-3-yl]-N-methylacetamide is CCn1cc(C(=O)N2CCCC(COc3cccc(Cl)c3)(CC(=O)N(C)Cc3ccccc3)C2)c(C)n1.
What is the InChIKey of N-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-(1-ethyl-3-methylpyrazole-4-carbonyl)piperidin-3-yl]-N-methylacetamide?
The InChIKey is AFZBKSQNMJACHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN4O3/c1-4-34-19-26(22(2)31-34)28(36)33-15-9-14-29(20-33,21-37-25-13-8-12-24(30)16-25)17-27(35)32(3)18-23-10-6-5-7-11-23/h5-8,10-13,16,19H,4,9,14-15,17-18,20-21H2,1-3H3.
What are the key properties of N-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-(1-ethyl-3-methylpyrazole-4-carbonyl)piperidin-3-yl]-N-methylacetamide?
N-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-(1-ethyl-3-methylpyrazole-4-carbonyl)piperidin-3-yl]-N-methylacetamide has a molecular weight of 523.08 g/mol, XLogP of 5.21, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-(1-ethyl-3-methylpyrazole-4-carbonyl)piperidin-3-yl]-N-methylacetamide is sourced from PubChem (CID 110079054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).