N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-N-(oxolan-2-ylmethyl)acetamide

C22H33N3O3 — CID 113117312

IUPACN-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCC(=O)N(CCC(=O)N1CCN(c2cccc(C)c2C)CC1)CC1CCCO1
InChIInChI=1S/C22H33N3O3/c1-17-6-4-8-21(18(17)2)23-11-13-24(14-12-23)22(27)9-10-25(19(3)26)16-20-7-5-15-28-20/h4,6,8,20H,5,7,9-16H2,1-3H3
InChIKeySJCRKFXFMLAFAN-UHFFFAOYSA-N
MW387.52 g/mol
LogP2.37
Rot. Bonds6

About N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-N-(oxolan-2-ylmethyl)acetamide

N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 113117312) has the molecular formula C22H33N3O3 and a molecular weight of 387.52 g/mol. Its IUPAC name is N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID113117312
Molecular FormulaC22H33N3O3
Molecular Weight387.52 g/mol
Exact Mass387.25
IUPAC NameN-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCC(=O)N(CCC(=O)N1CCN(c2cccc(C)c2C)CC1)CC1CCCO1
InChIInChI=1S/C22H33N3O3/c1-17-6-4-8-21(18(17)2)23-11-13-24(14-12-23)22(27)9-10-25(19(3)26)16-20-7-5-15-28-20/h4,6,8,20H,5,7,9-16H2,1-3H3
InChIKeySJCRKFXFMLAFAN-UHFFFAOYSA-N
XLogP2.37
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(oxolan-2-ylmethyl)-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]acetamide
CID 113117299
N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-N-propylacetamide
CID 113114978
N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-N-(pyridin-4-ylmethyl)acetamide
CID 113120598
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(oxan-3-yl)ethanone
CID 110854402
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[4-(oxolan-2-ylmethoxy)phenyl]methanone
CID 3280482
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[2-(oxolan-2-ylmethylamino)pyrimidin-5-yl]methanone
CID 109252548
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 40968604
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,3-dione
CID 18073226
5-bromo-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]pentan-1-one
CID 67721117
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[6-(oxolan-2-ylmethoxy)-3-pyridinyl]methanone
CID 121017308
2-[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111541389
N-[2-(azepan-1-yl)-2-oxoethyl]-N-(oxolan-2-ylmethyl)acetamide
CID 113160273

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-N-(oxolan-2-ylmethyl)acetamide (CID 113117312) is N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-N-(oxolan-2-ylmethyl)acetamide is CC(=O)N(CCC(=O)N1CCN(c2cccc(C)c2C)CC1)CC1CCCO1.
What is the InChIKey of N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is SJCRKFXFMLAFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O3/c1-17-6-4-8-21(18(17)2)23-11-13-24(14-12-23)22(27)9-10-25(19(3)26)16-20-7-5-15-28-20/h4,6,8,20H,5,7,9-16H2,1-3H3.
What are the key properties of N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-N-(oxolan-2-ylmethyl)acetamide?
N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 387.52 g/mol, XLogP of 2.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 113117312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).