2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-(3-ethylpent-1-yn-3-yl)acetamide

C22H33N3O3 — CID 8872417

IUPAC2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-(3-ethylpent-1-yn-3-yl)acetamide
SMILESC#CC(CC)(CC)NC(=O)CN1CCN(Cc2ccc(OC)c(OC)c2)CC1
InChIInChI=1S/C22H33N3O3/c1-6-22(7-2,8-3)23-21(26)17-25-13-11-24(12-14-25)16-18-9-10-19(27-4)20(15-18)28-5/h1,9-10,15H,7-8,11-14,16-17H2,2-5H3,(H,23,26)
InChIKeyUSRAPAJHYRFUEP-UHFFFAOYSA-N
MW387.52 g/mol
LogP2.13
Rot. Bonds9

About 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-(3-ethylpent-1-yn-3-yl)acetamide

2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-(3-ethylpent-1-yn-3-yl)acetamide (PubChem CID 8872417) has the molecular formula C22H33N3O3 and a molecular weight of 387.52 g/mol. Its IUPAC name is 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-(3-ethylpent-1-yn-3-yl)acetamide.

Molecular Properties

Compound Name2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-(3-ethylpent-1-yn-3-yl)acetamide
PubChem CID8872417
Molecular FormulaC22H33N3O3
Molecular Weight387.52 g/mol
Exact Mass387.25
IUPAC Name2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-(3-ethylpent-1-yn-3-yl)acetamide
SMILESC#CC(CC)(CC)NC(=O)CN1CCN(Cc2ccc(OC)c(OC)c2)CC1
InChIInChI=1S/C22H33N3O3/c1-6-22(7-2,8-3)23-21(26)17-25-13-11-24(12-14-25)16-18-9-10-19(27-4)20(15-18)28-5/h1,9-10,15H,7-8,11-14,16-17H2,2-5H3,(H,23,26)
InChIKeyUSRAPAJHYRFUEP-UHFFFAOYSA-N
XLogP2.13
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-[(2R)-pentan-2-yl]acetamide
CID 8721129
N-(3,5-dimethoxyphenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 33074129
methyl (2S,3S)-2-[[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]-3-methylpentanoate
CID 8872122
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 33073903
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-(3-methylbutyl)acetamide
CID 8721119
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-(3-ethylphenyl)acetamide
CID 8721089
methyl 4-[[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]benzoate
CID 8721055
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-(2,5-dimethylphenyl)acetamide
CID 8721043
2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 46650400
N-(2,5-dichlorophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 33073942
N-(2-chloro-4-methylphenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 8720949
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 33073914

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-(3-ethylpent-1-yn-3-yl)acetamide?
The IUPAC name of 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-(3-ethylpent-1-yn-3-yl)acetamide (CID 8872417) is 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-(3-ethylpent-1-yn-3-yl)acetamide.
What is the SMILES notation for 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-(3-ethylpent-1-yn-3-yl)acetamide?
The canonical SMILES for 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-(3-ethylpent-1-yn-3-yl)acetamide is C#CC(CC)(CC)NC(=O)CN1CCN(Cc2ccc(OC)c(OC)c2)CC1.
What is the InChIKey of 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-(3-ethylpent-1-yn-3-yl)acetamide?
The InChIKey is USRAPAJHYRFUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O3/c1-6-22(7-2,8-3)23-21(26)17-25-13-11-24(12-14-25)16-18-9-10-19(27-4)20(15-18)28-5/h1,9-10,15H,7-8,11-14,16-17H2,2-5H3,(H,23,26).
What are the key properties of 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-(3-ethylpent-1-yn-3-yl)acetamide?
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-(3-ethylpent-1-yn-3-yl)acetamide has a molecular weight of 387.52 g/mol, XLogP of 2.13, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-(3-ethylpent-1-yn-3-yl)acetamide is sourced from PubChem (CID 8872417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).