N-[(2R)-1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide

C22H26ClN3O3 — CID 39911529

IUPACN-[(2R)-1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide
SMILESC[C@@H](NC(=O)c1ccccc1)C(=O)N1CCN(CCOc2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H26ClN3O3/c1-17(24-21(27)18-5-3-2-4-6-18)22(28)26-13-11-25(12-14-26)15-16-29-20-9-7-19(23)8-10-20/h2-10,17H,11-16H2,1H3,(H,24,27)/t17-/m1/s1
InChIKeyLXEJBCBXOQCNTO-QGZVFWFLSA-N
MW415.92 g/mol
LogP2.68
Rot. Bonds7

About N-[(2R)-1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide

N-[(2R)-1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide (PubChem CID 39911529) has the molecular formula C22H26ClN3O3 and a molecular weight of 415.92 g/mol. Its IUPAC name is N-[(2R)-1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2R)-1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide
PubChem CID39911529
Molecular FormulaC22H26ClN3O3
Molecular Weight415.92 g/mol
Exact Mass415.17
IUPAC NameN-[(2R)-1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide
SMILESC[C@@H](NC(=O)c1ccccc1)C(=O)N1CCN(CCOc2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H26ClN3O3/c1-17(24-21(27)18-5-3-2-4-6-18)22(28)26-13-11-25(12-14-26)15-16-29-20-9-7-19(23)8-10-20/h2-10,17H,11-16H2,1H3,(H,24,27)/t17-/m1/s1
InChIKeyLXEJBCBXOQCNTO-QGZVFWFLSA-N
XLogP2.68
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.92
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]acetamide
CID 86977373
3-amino-1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2-methylbutan-1-one
CID 120502550
2-(4-chlorophenoxy)ethyl (2S)-2-benzamidopropanoate
CID 7571927
N-[1-[2-(4-chlorophenoxy)ethylamino]-1-oxopropan-2-yl]benzamide
CID 78801175
4-chloro-N-[1-[4-(2-methylpropyl)piperazin-1-yl]-1-oxopropan-2-yl]benzamide
CID 112765552
4-chloro-N-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzamide
CID 112760576
N-[(2S)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide
CID 31279747
[(2R)-1-[4-[3-(4-acetylphenoxy)propyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid
CID 70034589
N-[1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-methylbenzamide
CID 18540008
[(2S)-1-[4-[3-(4-bromophenoxy)propyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid
CID 70031570
4-bromo-N-[(2R)-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide
CID 70032825
2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-propan-2-ylpropanamide
CID 85009172

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide?
The IUPAC name of N-[(2R)-1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide (CID 39911529) is N-[(2R)-1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for N-[(2R)-1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide?
The canonical SMILES for N-[(2R)-1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide is C[C@@H](NC(=O)c1ccccc1)C(=O)N1CCN(CCOc2ccc(Cl)cc2)CC1.
What is the InChIKey of N-[(2R)-1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide?
The InChIKey is LXEJBCBXOQCNTO-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H26ClN3O3/c1-17(24-21(27)18-5-3-2-4-6-18)22(28)26-13-11-25(12-14-26)15-16-29-20-9-7-19(23)8-10-20/h2-10,17H,11-16H2,1H3,(H,24,27)/t17-/m1/s1.
What are the key properties of N-[(2R)-1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide?
N-[(2R)-1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide has a molecular weight of 415.92 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 39911529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).