2-[4-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-N,N-dimethylacetamide

C18H29N3O3 — CID 30738897

IUPAC2-[4-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-N,N-dimethylacetamide
SMILESCc1cccc(OC[C@@H](O)CN2CCN(CC(=O)N(C)C)CC2)c1
InChIInChI=1S/C18H29N3O3/c1-15-5-4-6-17(11-15)24-14-16(22)12-20-7-9-21(10-8-20)13-18(23)19(2)3/h4-6,11,16,22H,7-10,12-14H2,1-3H3/t16-/m0/s1
InChIKeyVZGNPIUSZSICOA-INIZCTEOSA-N
MW335.45 g/mol
LogP0.44
Rot. Bonds7

About 2-[4-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-N,N-dimethylacetamide

2-[4-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-N,N-dimethylacetamide (PubChem CID 30738897) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is 2-[4-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-N,N-dimethylacetamide
PubChem CID30738897
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Name2-[4-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-N,N-dimethylacetamide
SMILESCc1cccc(OC[C@@H](O)CN2CCN(CC(=O)N(C)C)CC2)c1
InChIInChI=1S/C18H29N3O3/c1-15-5-4-6-17(11-15)24-14-16(22)12-20-7-9-21(10-8-20)13-18(23)19(2)3/h4-6,11,16,22H,7-10,12-14H2,1-3H3/t16-/m0/s1
InChIKeyVZGNPIUSZSICOA-INIZCTEOSA-N
XLogP0.44
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[4-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-3-(3-methylphenoxy)propan-2-ol
CID 1119168
1-(3-methylphenoxy)-3-piperazin-1-ylpropan-2-ol
CID 3095128
2-[4-[2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-2-(4-methylphenyl)acetamide
CID 70048413
ethyl 1-[2-hydroxy-3-(3-methylphenoxy)propyl]pyrrolidine-3-carboxylate
CID 166256415
1-(3-methylphenoxy)-3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]propan-2-ol
CID 134058236
(2R)-1-(1,4-diazepan-1-yl)-3-(3-methylphenoxy)propan-2-ol
CID 95067056
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3-methylphenoxy)propan-2-ol
CID 2139548
[4-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 31085477
ethyl 3-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]benzoate
CID 86977623
2-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]acetic acid
CID 119135376
1-(3-methylphenoxy)-3-(3-pyrrolidin-1-ylpiperidin-1-yl)propan-2-ol
CID 110898554
(2S)-1-(4-methylphenoxy)-3-[4-(3-methylphenyl)piperazin-1-yl]propan-2-ol
CID 92856434

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-N,N-dimethylacetamide (CID 30738897) is 2-[4-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-N,N-dimethylacetamide is Cc1cccc(OC[C@@H](O)CN2CCN(CC(=O)N(C)C)CC2)c1.
What is the InChIKey of 2-[4-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-N,N-dimethylacetamide?
The InChIKey is VZGNPIUSZSICOA-INIZCTEOSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-15-5-4-6-17(11-15)24-14-16(22)12-20-7-9-21(10-8-20)13-18(23)19(2)3/h4-6,11,16,22H,7-10,12-14H2,1-3H3/t16-/m0/s1.
What are the key properties of 2-[4-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-N,N-dimethylacetamide?
2-[4-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-N,N-dimethylacetamide has a molecular weight of 335.45 g/mol, XLogP of 0.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 30738897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).