4-(3-acetylphenoxy)-N-[(1-methylpyrrolidin-2-yl)methyl]butanamide

C18H26N2O3 — CID 51100214

IUPAC4-(3-acetylphenoxy)-N-[(1-methylpyrrolidin-2-yl)methyl]butanamide
SMILESCC(=O)c1cccc(OCCCC(=O)NCC2CCCN2C)c1
InChIInChI=1S/C18H26N2O3/c1-14(21)15-6-3-8-17(12-15)23-11-5-9-18(22)19-13-16-7-4-10-20(16)2/h3,6,8,12,16H,4-5,7,9-11,13H2,1-2H3,(H,19,22)
InChIKeyZVZUPGPEJUDGCJ-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.26
Rot. Bonds8

About 4-(3-acetylphenoxy)-N-[(1-methylpyrrolidin-2-yl)methyl]butanamide

4-(3-acetylphenoxy)-N-[(1-methylpyrrolidin-2-yl)methyl]butanamide (PubChem CID 51100214) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is 4-(3-acetylphenoxy)-N-[(1-methylpyrrolidin-2-yl)methyl]butanamide.

Molecular Properties

Compound Name4-(3-acetylphenoxy)-N-[(1-methylpyrrolidin-2-yl)methyl]butanamide
PubChem CID51100214
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name4-(3-acetylphenoxy)-N-[(1-methylpyrrolidin-2-yl)methyl]butanamide
SMILESCC(=O)c1cccc(OCCCC(=O)NCC2CCCN2C)c1
InChIInChI=1S/C18H26N2O3/c1-14(21)15-6-3-8-17(12-15)23-11-5-9-18(22)19-13-16-7-4-10-20(16)2/h3,6,8,12,16H,4-5,7,9-11,13H2,1-2H3,(H,19,22)
InChIKeyZVZUPGPEJUDGCJ-UHFFFAOYSA-N
XLogP2.26
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-N-(4-phenylbutan-2-yl)benzamide
CID 2914414
3-methoxy-N-[2-(morpholin-4-yl)ethyl]benzamide
CID 3118713
N-[(1-ethylpyrrolidin-2-yl)methyl]-2,3-dimethoxybenzamide
CID 5323845
(2S)-1-[(2S)-2-amino-3-[4-(furan-2-yl)phenyl]propanoyl]pyrrolidine-2-carbonitrile
CID 23645378
4-[4-[3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]-N-propan-2-ylbenzamide
CID 44275761
N-cyclohexyl-4-(3-methylphenoxy)butanamide
CID 1565322
3-ethoxy-N-(2-methyl-1-phenylpropyl)benzamide
CID 2974778
2-(3-acetylphenoxy)-N-cycloheptylacetamide
CID 4826327
1-(4-Pentoxyphenyl)-4-pyrrolidin-1-ylbutane-1,4-dione
CID 9208868
1-(3-Isopropoxybenzoyl)pyrrolidine
CID 874697
N-(1-Ethyl-pyrrolidin-2-ylmethyl)-2,3-dimethoxy-benzamide
CID 14416349
N-cyclopentyl-3-methoxybenzamide
CID 814251

Frequently Asked Questions

What is the IUPAC name of 4-(3-acetylphenoxy)-N-[(1-methylpyrrolidin-2-yl)methyl]butanamide?
The IUPAC name of 4-(3-acetylphenoxy)-N-[(1-methylpyrrolidin-2-yl)methyl]butanamide (CID 51100214) is 4-(3-acetylphenoxy)-N-[(1-methylpyrrolidin-2-yl)methyl]butanamide.
What is the SMILES notation for 4-(3-acetylphenoxy)-N-[(1-methylpyrrolidin-2-yl)methyl]butanamide?
The canonical SMILES for 4-(3-acetylphenoxy)-N-[(1-methylpyrrolidin-2-yl)methyl]butanamide is CC(=O)c1cccc(OCCCC(=O)NCC2CCCN2C)c1.
What is the InChIKey of 4-(3-acetylphenoxy)-N-[(1-methylpyrrolidin-2-yl)methyl]butanamide?
The InChIKey is ZVZUPGPEJUDGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-14(21)15-6-3-8-17(12-15)23-11-5-9-18(22)19-13-16-7-4-10-20(16)2/h3,6,8,12,16H,4-5,7,9-11,13H2,1-2H3,(H,19,22).
What are the key properties of 4-(3-acetylphenoxy)-N-[(1-methylpyrrolidin-2-yl)methyl]butanamide?
4-(3-acetylphenoxy)-N-[(1-methylpyrrolidin-2-yl)methyl]butanamide has a molecular weight of 318.42 g/mol, XLogP of 2.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-acetylphenoxy)-N-[(1-methylpyrrolidin-2-yl)methyl]butanamide is sourced from PubChem (CID 51100214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).