2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-[(3-ethoxyphenyl)methyl]acetamide

C23H36N4O3 — CID 78899307

IUPAC2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-[(3-ethoxyphenyl)methyl]acetamide
SMILESCCOc1cccc(CNC(=O)CN2CCN(CC(=O)N3CCCCCC3)CC2)c1
InChIInChI=1S/C23H36N4O3/c1-2-30-21-9-7-8-20(16-21)17-24-22(28)18-25-12-14-26(15-13-25)19-23(29)27-10-5-3-4-6-11-27/h7-9,16H,2-6,10-15,17-19H2,1H3,(H,24,28)
InChIKeyWIRVSUIHWFIJGQ-UHFFFAOYSA-N
MW416.57 g/mol
LogP1.72
Rot. Bonds8

About 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-[(3-ethoxyphenyl)methyl]acetamide

2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-[(3-ethoxyphenyl)methyl]acetamide (PubChem CID 78899307) has the molecular formula C23H36N4O3 and a molecular weight of 416.57 g/mol. Its IUPAC name is 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-[(3-ethoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-[(3-ethoxyphenyl)methyl]acetamide
PubChem CID78899307
Molecular FormulaC23H36N4O3
Molecular Weight416.57 g/mol
Exact Mass416.28
IUPAC Name2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-[(3-ethoxyphenyl)methyl]acetamide
SMILESCCOc1cccc(CNC(=O)CN2CCN(CC(=O)N3CCCCCC3)CC2)c1
InChIInChI=1S/C23H36N4O3/c1-2-30-21-9-7-8-20(16-21)17-24-22(28)18-25-12-14-26(15-13-25)19-23(29)27-10-5-3-4-6-11-27/h7-9,16H,2-6,10-15,17-19H2,1H3,(H,24,28)
InChIKeyWIRVSUIHWFIJGQ-UHFFFAOYSA-N
XLogP1.72
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-[(3-ethoxyphenyl)methyl]acetamide with MolForge

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Related Compounds

N-benzyl-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]acetamide
CID 30636341
1-[2-[(3-ethoxyphenyl)methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 119905107
2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-[(4-propoxyphenyl)methyl]acetamide
CID 78899254
2-[3-[[[N-methyl-C-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111985214
2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-[3-(3-methylphenoxy)propyl]acetamide
CID 78899164
1-[2-[(3-butoxyphenyl)methylamino]-2-oxoethyl]piperidine-4-carboxylic acid
CID 119907001
1-[2-[(3-ethoxyphenyl)methylamino]-2-oxoethyl]-N-phenylpiperidine-3-carboxamide
CID 87015216
N-[(3-ethoxyphenyl)methyl]-2-(1,2,4-triazol-4-yl)acetamide
CID 166187909
(2S)-1-[2-[(3-ethoxyphenyl)methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 71914135
2-(4-fluoropiperidin-1-yl)-N-[(3-methoxyphenyl)methyl]acetamide
CID 171701324
N-[(3-methylphenyl)methyl]-2-pyrrolidin-1-ylacetamide
CID 110687973
N-[(2-methylphenyl)methyl]-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]acetamide
CID 30738049

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-[(3-ethoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-[(3-ethoxyphenyl)methyl]acetamide (CID 78899307) is 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-[(3-ethoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-[(3-ethoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-[(3-ethoxyphenyl)methyl]acetamide is CCOc1cccc(CNC(=O)CN2CCN(CC(=O)N3CCCCCC3)CC2)c1.
What is the InChIKey of 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-[(3-ethoxyphenyl)methyl]acetamide?
The InChIKey is WIRVSUIHWFIJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O3/c1-2-30-21-9-7-8-20(16-21)17-24-22(28)18-25-12-14-26(15-13-25)19-23(29)27-10-5-3-4-6-11-27/h7-9,16H,2-6,10-15,17-19H2,1H3,(H,24,28).
What are the key properties of 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-[(3-ethoxyphenyl)methyl]acetamide?
2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-[(3-ethoxyphenyl)methyl]acetamide has a molecular weight of 416.57 g/mol, XLogP of 1.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-[(3-ethoxyphenyl)methyl]acetamide is sourced from PubChem (CID 78899307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).