4-(4-acetylphenoxy)-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]butanamide

C22H27N3O3 — CID 38530939

IUPAC4-(4-acetylphenoxy)-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]butanamide
SMILESCC(=O)c1ccc(OCCCC(=O)NCc2ccc(N3CCCC3)nc2)cc1
InChIInChI=1S/C22H27N3O3/c1-17(26)19-7-9-20(10-8-19)28-14-4-5-22(27)24-16-18-6-11-21(23-15-18)25-12-2-3-13-25/h6-11,15H,2-5,12-14,16H2,1H3,(H,24,27)
InChIKeyFDSLNQXSINPQLK-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.36
Rot. Bonds9

About 4-(4-acetylphenoxy)-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]butanamide

4-(4-acetylphenoxy)-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]butanamide (PubChem CID 38530939) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 4-(4-acetylphenoxy)-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]butanamide.

Molecular Properties

Compound Name4-(4-acetylphenoxy)-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]butanamide
PubChem CID38530939
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name4-(4-acetylphenoxy)-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]butanamide
SMILESCC(=O)c1ccc(OCCCC(=O)NCc2ccc(N3CCCC3)nc2)cc1
InChIInChI=1S/C22H27N3O3/c1-17(26)19-7-9-20(10-8-19)28-14-4-5-22(27)24-16-18-6-11-21(23-15-18)25-12-2-3-13-25/h6-11,15H,2-5,12-14,16H2,1H3,(H,24,27)
InChIKeyFDSLNQXSINPQLK-UHFFFAOYSA-N
XLogP3.36
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-phenoxy-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]butanamide
CID 38527586
4-amino-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]butanamide;dihydrochloride
CID 119399617
4-(4-acetylphenoxy)-N-[(4-methylphenyl)methyl]butanamide
CID 2677349
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide
CID 55971867
4-prop-2-enoxy-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide
CID 37480846
4-chloro-N-[4-oxo-4-[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]butyl]benzamide
CID 37482931
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methoxyacetamide
CID 71842546
4-(4-fluorophenyl)-4-oxo-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]butanamide
CID 37483127
4-ethyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide
CID 38528026
N-[3-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-3-oxopropyl]-4-bromobenzamide
CID 55845967
2-(4-butylphenyl)-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]acetamide
CID 30832005
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(4-cyanophenyl)propanamide
CID 47043373

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylphenoxy)-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]butanamide?
The IUPAC name of 4-(4-acetylphenoxy)-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]butanamide (CID 38530939) is 4-(4-acetylphenoxy)-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]butanamide.
What is the SMILES notation for 4-(4-acetylphenoxy)-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]butanamide?
The canonical SMILES for 4-(4-acetylphenoxy)-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]butanamide is CC(=O)c1ccc(OCCCC(=O)NCc2ccc(N3CCCC3)nc2)cc1.
What is the InChIKey of 4-(4-acetylphenoxy)-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]butanamide?
The InChIKey is FDSLNQXSINPQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-17(26)19-7-9-20(10-8-19)28-14-4-5-22(27)24-16-18-6-11-21(23-15-18)25-12-2-3-13-25/h6-11,15H,2-5,12-14,16H2,1H3,(H,24,27).
What are the key properties of 4-(4-acetylphenoxy)-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]butanamide?
4-(4-acetylphenoxy)-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]butanamide has a molecular weight of 381.48 g/mol, XLogP of 3.36, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylphenoxy)-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]butanamide is sourced from PubChem (CID 38530939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).