N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-4-(2,6-dimethylphenoxy)butanamide

C21H29N3O3 — CID 108922060

IUPACN-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-4-(2,6-dimethylphenoxy)butanamide
SMILESCc1cccc(C)c1OCCCC(=O)NCC1CCN(C(=O)CC#N)CC1
InChIInChI=1S/C21H29N3O3/c1-16-5-3-6-17(2)21(16)27-14-4-7-19(25)23-15-18-9-12-24(13-10-18)20(26)8-11-22/h3,5-6,18H,4,7-10,12-15H2,1-2H3,(H,23,25)
InChIKeyRTQJUTKJZVUQMZ-UHFFFAOYSA-N
MW371.48 g/mol
LogP2.73
Rot. Bonds8

About N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-4-(2,6-dimethylphenoxy)butanamide

N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-4-(2,6-dimethylphenoxy)butanamide (PubChem CID 108922060) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-4-(2,6-dimethylphenoxy)butanamide.

Molecular Properties

Compound NameN-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-4-(2,6-dimethylphenoxy)butanamide
PubChem CID108922060
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC NameN-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-4-(2,6-dimethylphenoxy)butanamide
SMILESCc1cccc(C)c1OCCCC(=O)NCC1CCN(C(=O)CC#N)CC1
InChIInChI=1S/C21H29N3O3/c1-16-5-3-6-17(2)21(16)27-14-4-7-19(25)23-15-18-9-12-24(13-10-18)20(26)8-11-22/h3,5-6,18H,4,7-10,12-15H2,1-2H3,(H,23,25)
InChIKeyRTQJUTKJZVUQMZ-UHFFFAOYSA-N
XLogP2.73
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-4-(2,6-dimethylphenoxy)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-2-(2,3,6-trimethylphenoxy)acetamide
CID 108922052
N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-3-methoxypropanamide
CID 108922134
2-cyano-N-[[1-[2-(2,3-dimethylphenoxy)acetyl]piperidin-4-yl]methyl]acetamide
CID 108922041
N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-2-(4-methylphenyl)acetamide
CID 108922214
N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-3-(2-methoxyphenyl)propanamide
CID 108922222
N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]propanamide
CID 108922132
3-(3-chlorophenyl)-N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]propanamide
CID 108922236
N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-3-methylbenzamide
CID 108922106
N-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-4-(2,6-dimethylphenoxy)butanamide
CID 108561132
1-(4-butanoylpiperazin-1-yl)-4-(2,6-dimethylphenoxy)butan-1-one
CID 108569037
2-cyano-N-[[1-[3-(4-methylphenyl)propanoyl]piperidin-4-yl]methyl]acetamide
CID 108922137
2-cyano-N-[[1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]methyl]acetamide
CID 108922213

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-4-(2,6-dimethylphenoxy)butanamide?
The IUPAC name of N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-4-(2,6-dimethylphenoxy)butanamide (CID 108922060) is N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-4-(2,6-dimethylphenoxy)butanamide.
What is the SMILES notation for N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-4-(2,6-dimethylphenoxy)butanamide?
The canonical SMILES for N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-4-(2,6-dimethylphenoxy)butanamide is Cc1cccc(C)c1OCCCC(=O)NCC1CCN(C(=O)CC#N)CC1.
What is the InChIKey of N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-4-(2,6-dimethylphenoxy)butanamide?
The InChIKey is RTQJUTKJZVUQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-16-5-3-6-17(2)21(16)27-14-4-7-19(25)23-15-18-9-12-24(13-10-18)20(26)8-11-22/h3,5-6,18H,4,7-10,12-15H2,1-2H3,(H,23,25).
What are the key properties of N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-4-(2,6-dimethylphenoxy)butanamide?
N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-4-(2,6-dimethylphenoxy)butanamide has a molecular weight of 371.48 g/mol, XLogP of 2.73, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-4-(2,6-dimethylphenoxy)butanamide is sourced from PubChem (CID 108922060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).