1-(2-acetamidoacetyl)-N,N-dimethyl-3-[[3-(3-methylphenyl)phenyl]methyl]piperidine-3-carboxamide

C26H33N3O3 — CID 110243960

IUPAC1-(2-acetamidoacetyl)-N,N-dimethyl-3-[[3-(3-methylphenyl)phenyl]methyl]piperidine-3-carboxamide
SMILESCC(=O)NCC(=O)N1CCCC(Cc2cccc(-c3cccc(C)c3)c2)(C(=O)N(C)C)C1
InChIInChI=1S/C26H33N3O3/c1-19-8-5-10-22(14-19)23-11-6-9-21(15-23)16-26(25(32)28(3)4)12-7-13-29(18-26)24(31)17-27-20(2)30/h5-6,8-11,14-15H,7,12-13,16-18H2,1-4H3,(H,27,30)
InChIKeyAEHBBOLDVJLQIP-UHFFFAOYSA-N
MW435.57 g/mol
LogP3.04
Rot. Bonds6

About 1-(2-acetamidoacetyl)-N,N-dimethyl-3-[[3-(3-methylphenyl)phenyl]methyl]piperidine-3-carboxamide

1-(2-acetamidoacetyl)-N,N-dimethyl-3-[[3-(3-methylphenyl)phenyl]methyl]piperidine-3-carboxamide (PubChem CID 110243960) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is 1-(2-acetamidoacetyl)-N,N-dimethyl-3-[[3-(3-methylphenyl)phenyl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(2-acetamidoacetyl)-N,N-dimethyl-3-[[3-(3-methylphenyl)phenyl]methyl]piperidine-3-carboxamide
PubChem CID110243960
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Name1-(2-acetamidoacetyl)-N,N-dimethyl-3-[[3-(3-methylphenyl)phenyl]methyl]piperidine-3-carboxamide
SMILESCC(=O)NCC(=O)N1CCCC(Cc2cccc(-c3cccc(C)c3)c2)(C(=O)N(C)C)C1
InChIInChI=1S/C26H33N3O3/c1-19-8-5-10-22(14-19)23-11-6-9-21(15-23)16-26(25(32)28(3)4)12-7-13-29(18-26)24(31)17-27-20(2)30/h5-6,8-11,14-15H,7,12-13,16-18H2,1-4H3,(H,27,30)
InChIKeyAEHBBOLDVJLQIP-UHFFFAOYSA-N
XLogP3.04
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-(2-methoxyacetyl)-N,N-dimethyl-3-[(3-phenylphenyl)methyl]piperidine-3-carboxamide
CID 95851011
(3S)-N,N-dimethyl-1-(3-methylbutanoyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92578906
N,N-dimethyl-3-[[3-(3-methylphenyl)phenyl]methyl]-1-(5-oxopyrrolidine-2-carbonyl)piperidine-3-carboxamide
CID 110243961
(3S)-N,N-dimethyl-1-(2-phenylacetyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92604924
3-[[3-(3-fluorophenyl)phenyl]methyl]-1-(2-methoxyacetyl)-N,N-dimethylpiperidine-3-carboxamide
CID 110243976
N,N-dimethyl-1-propanoyl-3-[(3-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 110232254
(3R)-N,N-dimethyl-1-propanoyl-3-[(3-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 92585147
(3S)-N,N-dimethyl-1-[2-(3-methylphenyl)acetyl]-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92560568
N,N-dimethyl-3-[[3-(4-methylphenyl)phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidine-3-carboxamide
CID 110243390
(3S)-1-(2-ethylbutanoyl)-N,N-dimethyl-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92585893
N,N-dimethyl-3-[[3-(4-methylphenyl)phenyl]methyl]-1-[2-(4-methylpyrazol-1-yl)acetyl]pyrrolidine-3-carboxamide
CID 110229677
1-butanoyl-N,N-dimethyl-3-[(3-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 110232249

Frequently Asked Questions

What is the IUPAC name of 1-(2-acetamidoacetyl)-N,N-dimethyl-3-[[3-(3-methylphenyl)phenyl]methyl]piperidine-3-carboxamide?
The IUPAC name of 1-(2-acetamidoacetyl)-N,N-dimethyl-3-[[3-(3-methylphenyl)phenyl]methyl]piperidine-3-carboxamide (CID 110243960) is 1-(2-acetamidoacetyl)-N,N-dimethyl-3-[[3-(3-methylphenyl)phenyl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-(2-acetamidoacetyl)-N,N-dimethyl-3-[[3-(3-methylphenyl)phenyl]methyl]piperidine-3-carboxamide?
The canonical SMILES for 1-(2-acetamidoacetyl)-N,N-dimethyl-3-[[3-(3-methylphenyl)phenyl]methyl]piperidine-3-carboxamide is CC(=O)NCC(=O)N1CCCC(Cc2cccc(-c3cccc(C)c3)c2)(C(=O)N(C)C)C1.
What is the InChIKey of 1-(2-acetamidoacetyl)-N,N-dimethyl-3-[[3-(3-methylphenyl)phenyl]methyl]piperidine-3-carboxamide?
The InChIKey is AEHBBOLDVJLQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-19-8-5-10-22(14-19)23-11-6-9-21(15-23)16-26(25(32)28(3)4)12-7-13-29(18-26)24(31)17-27-20(2)30/h5-6,8-11,14-15H,7,12-13,16-18H2,1-4H3,(H,27,30).
What are the key properties of 1-(2-acetamidoacetyl)-N,N-dimethyl-3-[[3-(3-methylphenyl)phenyl]methyl]piperidine-3-carboxamide?
1-(2-acetamidoacetyl)-N,N-dimethyl-3-[[3-(3-methylphenyl)phenyl]methyl]piperidine-3-carboxamide has a molecular weight of 435.57 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-acetamidoacetyl)-N,N-dimethyl-3-[[3-(3-methylphenyl)phenyl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 110243960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).