(2S)-2-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]-N-prop-2-ynylpropanamide

C20H27N3O3 — CID 37388989

IUPAC(2S)-2-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)[C@H](C)N1CCN(C(=O)COc2cccc(C)c2C)CC1
InChIInChI=1S/C20H27N3O3/c1-5-9-21-20(25)17(4)22-10-12-23(13-11-22)19(24)14-26-18-8-6-7-15(2)16(18)3/h1,6-8,17H,9-14H2,2-4H3,(H,21,25)/t17-/m0/s1
InChIKeyZFTAJHQGEHXNHY-KRWDZBQOSA-N
MW357.45 g/mol
LogP0.96
Rot. Bonds6

About (2S)-2-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]-N-prop-2-ynylpropanamide

(2S)-2-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]-N-prop-2-ynylpropanamide (PubChem CID 37388989) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is (2S)-2-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]-N-prop-2-ynylpropanamide.

Molecular Properties

Compound Name(2S)-2-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]-N-prop-2-ynylpropanamide
PubChem CID37388989
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name(2S)-2-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)[C@H](C)N1CCN(C(=O)COc2cccc(C)c2C)CC1
InChIInChI=1S/C20H27N3O3/c1-5-9-21-20(25)17(4)22-10-12-23(13-11-22)19(24)14-26-18-8-6-7-15(2)16(18)3/h1,6-8,17H,9-14H2,2-4H3,(H,21,25)/t17-/m0/s1
InChIKeyZFTAJHQGEHXNHY-KRWDZBQOSA-N
XLogP0.96
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]-N-prop-2-enylpropanamide
CID 37388293
2-(2,3-dimethylphenoxy)-1-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 108546513
1-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one
CID 108535733
2-chloro-N-[1-[2-(2,3-dimethylphenoxy)acetyl]piperidin-4-yl]propanamide
CID 108565064
2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-N-prop-2-ynylpropanamide
CID 46444743
2-(2,3-dimethylphenoxy)-1-piperazin-1-ylethanone
CID 9156518
N-cyclopropyl-2-[4-[2-(2,6-dimethylphenoxy)acetyl]piperazin-1-yl]propanamide
CID 51299605
2-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]acetamide
CID 37387185
1-(4-aminopiperidin-1-yl)-2-(2,3-dimethylphenoxy)ethanone
CID 82042517
1-(4-cyclopentylpiperazin-1-yl)-2-(2,3-dimethylphenoxy)ethanone
CID 18456277
2-(2,3-dimethylphenoxy)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone
CID 138623960
1-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]-2-(4-hydroxyphenoxy)propan-1-one
CID 108534652

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]-N-prop-2-ynylpropanamide?
The IUPAC name of (2S)-2-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]-N-prop-2-ynylpropanamide (CID 37388989) is (2S)-2-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]-N-prop-2-ynylpropanamide.
What is the SMILES notation for (2S)-2-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]-N-prop-2-ynylpropanamide?
The canonical SMILES for (2S)-2-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]-N-prop-2-ynylpropanamide is C#CCNC(=O)[C@H](C)N1CCN(C(=O)COc2cccc(C)c2C)CC1.
What is the InChIKey of (2S)-2-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]-N-prop-2-ynylpropanamide?
The InChIKey is ZFTAJHQGEHXNHY-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-5-9-21-20(25)17(4)22-10-12-23(13-11-22)19(24)14-26-18-8-6-7-15(2)16(18)3/h1,6-8,17H,9-14H2,2-4H3,(H,21,25)/t17-/m0/s1.
What are the key properties of (2S)-2-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]-N-prop-2-ynylpropanamide?
(2S)-2-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]-N-prop-2-ynylpropanamide has a molecular weight of 357.45 g/mol, XLogP of 0.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]-N-prop-2-ynylpropanamide is sourced from PubChem (CID 37388989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).