N-(2-cyanoethyl)-2-[4-[(2S)-2-hydroxy-3-phenoxypropyl]piperazin-1-yl]acetamide

C18H26N4O3 — CID 95324373

IUPACN-(2-cyanoethyl)-2-[4-[(2S)-2-hydroxy-3-phenoxypropyl]piperazin-1-yl]acetamide
SMILESN#CCCNC(=O)CN1CCN(C[C@H](O)COc2ccccc2)CC1
InChIInChI=1S/C18H26N4O3/c19-7-4-8-20-18(24)14-22-11-9-21(10-12-22)13-16(23)15-25-17-5-2-1-3-6-17/h1-3,5-6,16,23H,4,8-15H2,(H,20,24)/t16-/m0/s1
InChIKeySFGIYNWXYPVVIH-INIZCTEOSA-N
MW346.43 g/mol
LogP0.07
Rot. Bonds9

About N-(2-cyanoethyl)-2-[4-[(2S)-2-hydroxy-3-phenoxypropyl]piperazin-1-yl]acetamide

N-(2-cyanoethyl)-2-[4-[(2S)-2-hydroxy-3-phenoxypropyl]piperazin-1-yl]acetamide (PubChem CID 95324373) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-[4-[(2S)-2-hydroxy-3-phenoxypropyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-[4-[(2S)-2-hydroxy-3-phenoxypropyl]piperazin-1-yl]acetamide
PubChem CID95324373
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC NameN-(2-cyanoethyl)-2-[4-[(2S)-2-hydroxy-3-phenoxypropyl]piperazin-1-yl]acetamide
SMILESN#CCCNC(=O)CN1CCN(C[C@H](O)COc2ccccc2)CC1
InChIInChI=1S/C18H26N4O3/c19-7-4-8-20-18(24)14-22-11-9-21(10-12-22)13-16(23)15-25-17-5-2-1-3-6-17/h1-3,5-6,16,23H,4,8-15H2,(H,20,24)/t16-/m0/s1
InChIKeySFGIYNWXYPVVIH-INIZCTEOSA-N
XLogP0.07
TPSA88.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]acetic acid
CID 119135376
N-benzyl-2-[4-[2-hydroxy-3-(4-phenylphenoxy)propyl]piperazin-1-yl]acetamide
CID 24596406
2-[4-[3-(4-bromophenoxy)-2-hydroxypropyl]piperazin-1-yl]-N-phenylacetamide
CID 46512603
2-[4-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-N-propylacetamide
CID 32526909
N-(3-chlorophenyl)-2-[4-[(2R)-2-hydroxy-3-phenoxypropyl]piperazin-1-yl]acetamide
CID 54170268
1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 120704605
2-[4-[(2S)-3-(4-cyanophenoxy)-2-hydroxypropyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 39951217
3-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]-N-phenylpropanamide
CID 56976603
(2S)-1-phenoxy-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 2062296
(2R)-1-phenoxy-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 735579
4-[(2S)-2-hydroxy-3-[4-(2-phenoxyethyl)piperazin-1-yl]propoxy]benzonitrile
CID 7874330
hydron;1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]-2-phenoxyethanone;chloride
CID 649806

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-[4-[(2S)-2-hydroxy-3-phenoxypropyl]piperazin-1-yl]acetamide?
The IUPAC name of N-(2-cyanoethyl)-2-[4-[(2S)-2-hydroxy-3-phenoxypropyl]piperazin-1-yl]acetamide (CID 95324373) is N-(2-cyanoethyl)-2-[4-[(2S)-2-hydroxy-3-phenoxypropyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-[4-[(2S)-2-hydroxy-3-phenoxypropyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-[4-[(2S)-2-hydroxy-3-phenoxypropyl]piperazin-1-yl]acetamide is N#CCCNC(=O)CN1CCN(C[C@H](O)COc2ccccc2)CC1.
What is the InChIKey of N-(2-cyanoethyl)-2-[4-[(2S)-2-hydroxy-3-phenoxypropyl]piperazin-1-yl]acetamide?
The InChIKey is SFGIYNWXYPVVIH-INIZCTEOSA-N. The full InChI is InChI=1S/C18H26N4O3/c19-7-4-8-20-18(24)14-22-11-9-21(10-12-22)13-16(23)15-25-17-5-2-1-3-6-17/h1-3,5-6,16,23H,4,8-15H2,(H,20,24)/t16-/m0/s1.
What are the key properties of N-(2-cyanoethyl)-2-[4-[(2S)-2-hydroxy-3-phenoxypropyl]piperazin-1-yl]acetamide?
N-(2-cyanoethyl)-2-[4-[(2S)-2-hydroxy-3-phenoxypropyl]piperazin-1-yl]acetamide has a molecular weight of 346.43 g/mol, XLogP of 0.07, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-[4-[(2S)-2-hydroxy-3-phenoxypropyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 95324373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).