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

C17H30N4O2 — CID 98768752

IUPACN-[(1S)-1-cyano-1-cyclopropylethyl]-2-[(3R)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]acetamide
SMILESCC[C@@H]1CN(CC(=O)N[C@](C)(C#N)C2CC2)CCN1C[C@H](C)O
InChIInChI=1S/C17H30N4O2/c1-4-15-10-20(7-8-21(15)9-13(2)22)11-16(23)19-17(3,12-18)14-5-6-14/h13-15,22H,4-11H2,1-3H3,(H,19,23)/t13-,15+,17+/m0/s1
InChIKeyBOXNIWWIYVFNOK-YSVLISHTSA-N
MW322.45 g/mol
LogP0.57
Rot. Bonds7

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

N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[(3R)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]acetamide (PubChem CID 98768752) has the molecular formula C17H30N4O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[(3R)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-cyano-1-cyclopropylethyl]-2-[(3R)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]acetamide
PubChem CID98768752
Molecular FormulaC17H30N4O2
Molecular Weight322.45 g/mol
Exact Mass322.24
IUPAC NameN-[(1S)-1-cyano-1-cyclopropylethyl]-2-[(3R)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]acetamide
SMILESCC[C@@H]1CN(CC(=O)N[C@](C)(C#N)C2CC2)CCN1C[C@H](C)O
InChIInChI=1S/C17H30N4O2/c1-4-15-10-20(7-8-21(15)9-13(2)22)11-16(23)19-17(3,12-18)14-5-6-14/h13-15,22H,4-11H2,1-3H3,(H,19,23)/t13-,15+,17+/m0/s1
InChIKeyBOXNIWWIYVFNOK-YSVLISHTSA-N
XLogP0.57
TPSA79.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-Cyano-1,2-dimethylpropyl)-2-(3-hydroxypiperidin-1-YL)acetamide
CID 42915665
N-(1-cyano-1-cyclopropylethyl)-2-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetamide
CID 109967591
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide
CID 8160230
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetamide
CID 8160231
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide
CID 8160233
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]acetamide
CID 8160234
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide
CID 8160238
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]acetamide
CID 8160239
N-(1-cyano-1-cyclopropylethyl)-2-(2,6-dimethylmorpholin-4-yl)acetamide
CID 16309824
2-[4-[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 24507204
N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]acetamide
CID 25731990
N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]acetamide
CID 25731992

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[(3R)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]acetamide?
The IUPAC name of N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[(3R)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]acetamide (CID 98768752) is N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[(3R)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[(3R)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[(3R)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]acetamide is CC[C@@H]1CN(CC(=O)N[C@](C)(C#N)C2CC2)CCN1C[C@H](C)O.
What is the InChIKey of N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[(3R)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]acetamide?
The InChIKey is BOXNIWWIYVFNOK-YSVLISHTSA-N. The full InChI is InChI=1S/C17H30N4O2/c1-4-15-10-20(7-8-21(15)9-13(2)22)11-16(23)19-17(3,12-18)14-5-6-14/h13-15,22H,4-11H2,1-3H3,(H,19,23)/t13-,15+,17+/m0/s1.
What are the key properties of N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[(3R)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]acetamide?
N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[(3R)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]acetamide has a molecular weight of 322.45 g/mol, XLogP of 0.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[(3R)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 98768752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).