2-[(3S)-3-ethyl-4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide

C17H31N5O2 — CID 95766566

IUPAC2-[(3S)-3-ethyl-4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide
SMILESCC[C@H]1CN(CC(=O)N(C)Cc2cnn(C)c2)CCN1C[C@@H](C)O
InChIInChI=1S/C17H31N5O2/c1-5-16-12-21(6-7-22(16)9-14(2)23)13-17(24)19(3)10-15-8-18-20(4)11-15/h8,11,14,16,23H,5-7,9-10,12-13H2,1-4H3/t14-,16+/m1/s1
InChIKeyRQJDQMYCOLYLPY-ZBFHGGJFSA-N
MW337.47 g/mol
LogP0.16
Rot. Bonds7

About 2-[(3S)-3-ethyl-4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide

2-[(3S)-3-ethyl-4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide (PubChem CID 95766566) has the molecular formula C17H31N5O2 and a molecular weight of 337.47 g/mol. Its IUPAC name is 2-[(3S)-3-ethyl-4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[(3S)-3-ethyl-4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide
PubChem CID95766566
Molecular FormulaC17H31N5O2
Molecular Weight337.47 g/mol
Exact Mass337.25
IUPAC Name2-[(3S)-3-ethyl-4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide
SMILESCC[C@H]1CN(CC(=O)N(C)Cc2cnn(C)c2)CCN1C[C@@H](C)O
InChIInChI=1S/C17H31N5O2/c1-5-16-12-21(6-7-22(16)9-14(2)23)13-17(24)19(3)10-15-8-18-20(4)11-15/h8,11,14,16,23H,5-7,9-10,12-13H2,1-4H3/t14-,16+/m1/s1
InChIKeyRQJDQMYCOLYLPY-ZBFHGGJFSA-N
XLogP0.16
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3-fluorophenyl)methyl]-2-[(3S)-4-[(2R)-2-hydroxypropyl]-3-methylpiperazin-1-yl]-N-methylacetamide
CID 95602098
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]acetamide
CID 97004471
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)acetamide
CID 56802643
2-[(3S)-3-ethyl-4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-N-(2-propylpyrazol-3-yl)acetamide
CID 100839085
(2R)-1-[(2S)-2-ethyl-4-(2-pyridin-4-ylethyl)piperazin-1-yl]propan-2-ol
CID 97027080
2-[(3S)-3-ethyl-4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-N-pyridin-4-ylacetamide
CID 97027064
(4S)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-pyrrolidin-1-ylpentanamide
CID 126426485
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]acetamide
CID 95609417
2-[4-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]piperazin-1-yl]acetic acid
CID 61439912
N-[(3-chlorophenyl)methyl]-2-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-N-methylacetamide
CID 95326255
3-[[3-ethyl-4-(2-hydroxypropyl)piperazin-1-yl]methyl]benzoic acid
CID 122029016
2-[(2S)-2-[(2R)-1-acetylpyrrolidin-2-yl]pyrrolidin-1-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide
CID 95979309

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-ethyl-4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide?
The IUPAC name of 2-[(3S)-3-ethyl-4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide (CID 95766566) is 2-[(3S)-3-ethyl-4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide.
What is the SMILES notation for 2-[(3S)-3-ethyl-4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide?
The canonical SMILES for 2-[(3S)-3-ethyl-4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide is CC[C@H]1CN(CC(=O)N(C)Cc2cnn(C)c2)CCN1C[C@@H](C)O.
What is the InChIKey of 2-[(3S)-3-ethyl-4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide?
The InChIKey is RQJDQMYCOLYLPY-ZBFHGGJFSA-N. The full InChI is InChI=1S/C17H31N5O2/c1-5-16-12-21(6-7-22(16)9-14(2)23)13-17(24)19(3)10-15-8-18-20(4)11-15/h8,11,14,16,23H,5-7,9-10,12-13H2,1-4H3/t14-,16+/m1/s1.
What are the key properties of 2-[(3S)-3-ethyl-4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide?
2-[(3S)-3-ethyl-4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide has a molecular weight of 337.47 g/mol, XLogP of 0.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-ethyl-4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide is sourced from PubChem (CID 95766566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).