2-amino-1-[4-[2-(2,4-dimethylphenoxy)propanoyl]piperazin-1-yl]-3-methoxypropan-1-one

C19H29N3O4 — CID 120990416

IUPAC2-amino-1-[4-[2-(2,4-dimethylphenoxy)propanoyl]piperazin-1-yl]-3-methoxypropan-1-one
SMILESCOCC(N)C(=O)N1CCN(C(=O)C(C)Oc2ccc(C)cc2C)CC1
InChIInChI=1S/C19H29N3O4/c1-13-5-6-17(14(2)11-13)26-15(3)18(23)21-7-9-22(10-8-21)19(24)16(20)12-25-4/h5-6,11,15-16H,7-10,12,20H2,1-4H3
InChIKeyUWTRYZNWDXVYGF-UHFFFAOYSA-N
MW363.46 g/mol
LogP0.72
Rot. Bonds6

About 2-amino-1-[4-[2-(2,4-dimethylphenoxy)propanoyl]piperazin-1-yl]-3-methoxypropan-1-one

2-amino-1-[4-[2-(2,4-dimethylphenoxy)propanoyl]piperazin-1-yl]-3-methoxypropan-1-one (PubChem CID 120990416) has the molecular formula C19H29N3O4 and a molecular weight of 363.46 g/mol. Its IUPAC name is 2-amino-1-[4-[2-(2,4-dimethylphenoxy)propanoyl]piperazin-1-yl]-3-methoxypropan-1-one.

Molecular Properties

Compound Name2-amino-1-[4-[2-(2,4-dimethylphenoxy)propanoyl]piperazin-1-yl]-3-methoxypropan-1-one
PubChem CID120990416
Molecular FormulaC19H29N3O4
Molecular Weight363.46 g/mol
Exact Mass363.22
IUPAC Name2-amino-1-[4-[2-(2,4-dimethylphenoxy)propanoyl]piperazin-1-yl]-3-methoxypropan-1-one
SMILESCOCC(N)C(=O)N1CCN(C(=O)C(C)Oc2ccc(C)cc2C)CC1
InChIInChI=1S/C19H29N3O4/c1-13-5-6-17(14(2)11-13)26-15(3)18(23)21-7-9-22(10-8-21)19(24)16(20)12-25-4/h5-6,11,15-16H,7-10,12,20H2,1-4H3
InChIKeyUWTRYZNWDXVYGF-UHFFFAOYSA-N
XLogP0.72
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,4-dimethylphenoxy)-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one
CID 6470912
2-(2-amino-4-methylphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 61313803
[(2S)-1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate
CID 30171803
2-(2-amino-4-methylphenoxy)-1-piperidin-1-ylpropan-1-one
CID 61312232
2-[2-(aminomethyl)-4-methylphenoxy]-1-piperidin-1-ylpropan-1-one
CID 63322604
4-(2-amino-3-methoxypropanoyl)-N-(3-methylphenyl)piperazine-1-carboxamide
CID 120988656
2-[2-[(1R)-1-aminoethyl]-5-methylphenoxy]-1-piperidin-1-ylpropan-1-one
CID 78947051
(2S)-2-amino-3-methyl-1-[4-[2-(2-methylphenoxy)propanoyl]piperazin-1-yl]butan-1-one;hydrochloride
CID 119331024
(2R)-1-pyrrolidin-1-yl-2-(2,3,5-trimethylphenoxy)propan-1-one
CID 38004866
(2R)-1-(azepan-1-yl)-2-(2,3,5-trimethylphenoxy)propan-1-one
CID 92677756
1-[(2R)-1-methoxypropan-2-yl]oxy-2,4-dimethylbenzene
CID 70331927
(2S)-2-[4-[(2S)-2-(2,5-dimethylphenoxy)propanoyl]piperazin-1-yl]propanoic acid
CID 125154249

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-[2-(2,4-dimethylphenoxy)propanoyl]piperazin-1-yl]-3-methoxypropan-1-one?
The IUPAC name of 2-amino-1-[4-[2-(2,4-dimethylphenoxy)propanoyl]piperazin-1-yl]-3-methoxypropan-1-one (CID 120990416) is 2-amino-1-[4-[2-(2,4-dimethylphenoxy)propanoyl]piperazin-1-yl]-3-methoxypropan-1-one.
What is the SMILES notation for 2-amino-1-[4-[2-(2,4-dimethylphenoxy)propanoyl]piperazin-1-yl]-3-methoxypropan-1-one?
The canonical SMILES for 2-amino-1-[4-[2-(2,4-dimethylphenoxy)propanoyl]piperazin-1-yl]-3-methoxypropan-1-one is COCC(N)C(=O)N1CCN(C(=O)C(C)Oc2ccc(C)cc2C)CC1.
What is the InChIKey of 2-amino-1-[4-[2-(2,4-dimethylphenoxy)propanoyl]piperazin-1-yl]-3-methoxypropan-1-one?
The InChIKey is UWTRYZNWDXVYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4/c1-13-5-6-17(14(2)11-13)26-15(3)18(23)21-7-9-22(10-8-21)19(24)16(20)12-25-4/h5-6,11,15-16H,7-10,12,20H2,1-4H3.
What are the key properties of 2-amino-1-[4-[2-(2,4-dimethylphenoxy)propanoyl]piperazin-1-yl]-3-methoxypropan-1-one?
2-amino-1-[4-[2-(2,4-dimethylphenoxy)propanoyl]piperazin-1-yl]-3-methoxypropan-1-one has a molecular weight of 363.46 g/mol, XLogP of 0.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-[2-(2,4-dimethylphenoxy)propanoyl]piperazin-1-yl]-3-methoxypropan-1-one is sourced from PubChem (CID 120990416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).