2-[4-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-N-propylacetamide

C22H37N3O3 — CID 32526909

IUPAC2-[4-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-N-propylacetamide
SMILESCCCNC(=O)CN1CCN(C[C@H](O)COc2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C22H37N3O3/c1-5-10-23-21(27)16-25-13-11-24(12-14-25)15-19(26)17-28-20-8-6-18(7-9-20)22(2,3)4/h6-9,19,26H,5,10-17H2,1-4H3,(H,23,27)/t19-/m0/s1
InChIKeyZNIOXPZLPNUFLN-IBGZPJMESA-N
MW391.56 g/mol
LogP1.87
Rot. Bonds9

About 2-[4-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-N-propylacetamide

2-[4-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-N-propylacetamide (PubChem CID 32526909) has the molecular formula C22H37N3O3 and a molecular weight of 391.56 g/mol. Its IUPAC name is 2-[4-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-N-propylacetamide.

Molecular Properties

Compound Name2-[4-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-N-propylacetamide
PubChem CID32526909
Molecular FormulaC22H37N3O3
Molecular Weight391.56 g/mol
Exact Mass391.28
IUPAC Name2-[4-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-N-propylacetamide
SMILESCCCNC(=O)CN1CCN(C[C@H](O)COc2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C22H37N3O3/c1-5-10-23-21(27)16-25-13-11-24(12-14-25)15-19(26)17-28-20-8-6-18(7-9-20)22(2,3)4/h6-9,19,26H,5,10-17H2,1-4H3,(H,23,27)/t19-/m0/s1
InChIKeyZNIOXPZLPNUFLN-IBGZPJMESA-N
XLogP1.87
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-(4-tert-butylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 780135
(2R)-1-(azepan-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol
CID 2306304
1-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-N-methylpiperidine-4-carboxamide
CID 110882716
4-(4-tert-butylphenoxy)-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]butanamide
CID 39146511
N-(2-cyanoethyl)-2-[4-[(2S)-2-hydroxy-3-phenoxypropyl]piperazin-1-yl]acetamide
CID 95324373
N-benzyl-2-[4-[2-hydroxy-3-(4-phenylphenoxy)propyl]piperazin-1-yl]acetamide
CID 24596406
(2S)-1-(4-tert-butylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 1177221
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol
CID 34065761
1-(4-benzylpiperazin-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol;dihydrochloride
CID 2867039
(2R)-1-(aziridin-1-yl)-3-[4-[2-[4-[(2S)-3-fluoro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 121399577
2-[4-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperazin-1-yl]phenol
CID 29404375
2-[4-[4-(4-tert-butylphenoxy)-2-hydroxybutyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 23449867

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-N-propylacetamide?
The IUPAC name of 2-[4-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-N-propylacetamide (CID 32526909) is 2-[4-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-N-propylacetamide.
What is the SMILES notation for 2-[4-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-N-propylacetamide?
The canonical SMILES for 2-[4-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-N-propylacetamide is CCCNC(=O)CN1CCN(C[C@H](O)COc2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of 2-[4-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-N-propylacetamide?
The InChIKey is ZNIOXPZLPNUFLN-IBGZPJMESA-N. The full InChI is InChI=1S/C22H37N3O3/c1-5-10-23-21(27)16-25-13-11-24(12-14-25)15-19(26)17-28-20-8-6-18(7-9-20)22(2,3)4/h6-9,19,26H,5,10-17H2,1-4H3,(H,23,27)/t19-/m0/s1.
What are the key properties of 2-[4-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-N-propylacetamide?
2-[4-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-N-propylacetamide has a molecular weight of 391.56 g/mol, XLogP of 1.87, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-N-propylacetamide is sourced from PubChem (CID 32526909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).