N-[4-[(2S)-3-(4-benzylpiperazine-1,4-diium-1-yl)-2-hydroxypropoxy]phenyl]acetamide

C22H31N3O3+2 — CID 6966060

IUPACN-[4-[(2S)-3-(4-benzylpiperazine-1,4-diium-1-yl)-2-hydroxypropoxy]phenyl]acetamide
SMILESCC(=O)Nc1ccc(OC[C@@H](O)C[NH+]2CC[NH+](Cc3ccccc3)CC2)cc1
InChIInChI=1S/C22H29N3O3/c1-18(26)23-20-7-9-22(10-8-20)28-17-21(27)16-25-13-11-24(12-14-25)15-19-5-3-2-4-6-19/h2-10,21,27H,11-17H2,1H3,(H,23,26)/p+2/t21-/m0/s1
InChIKeyWIMAJHBWNZQVSS-NRFANRHFSA-P
MW385.51 g/mol
LogP-0.63
Rot. Bonds8

About N-[4-[(2S)-3-(4-benzylpiperazine-1,4-diium-1-yl)-2-hydroxypropoxy]phenyl]acetamide

N-[4-[(2S)-3-(4-benzylpiperazine-1,4-diium-1-yl)-2-hydroxypropoxy]phenyl]acetamide (PubChem CID 6966060) has the molecular formula C22H31N3O3+2 and a molecular weight of 385.51 g/mol. Its IUPAC name is N-[4-[(2S)-3-(4-benzylpiperazine-1,4-diium-1-yl)-2-hydroxypropoxy]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(2S)-3-(4-benzylpiperazine-1,4-diium-1-yl)-2-hydroxypropoxy]phenyl]acetamide
PubChem CID6966060
Molecular FormulaC22H31N3O3+2
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC NameN-[4-[(2S)-3-(4-benzylpiperazine-1,4-diium-1-yl)-2-hydroxypropoxy]phenyl]acetamide
SMILESCC(=O)Nc1ccc(OC[C@@H](O)C[NH+]2CC[NH+](Cc3ccccc3)CC2)cc1
InChIInChI=1S/C22H29N3O3/c1-18(26)23-20-7-9-22(10-8-20)28-17-21(27)16-25-13-11-24(12-14-25)15-19-5-3-2-4-6-19/h2-10,21,27H,11-17H2,1H3,(H,23,26)/p+2/t21-/m0/s1
InChIKeyWIMAJHBWNZQVSS-NRFANRHFSA-P
XLogP-0.63
TPSA67.44 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 5-0.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(4-methylphenoxy)propan-2-ol
CID 8741479
N-[4-[(2R)-2-hydroxy-3-morpholin-4-ium-4-ylpropoxy]phenyl]acetamide
CID 7263214
N-[4-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propoxy]phenyl]acetamide
CID 7166476
(2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(4-chlorophenoxy)propan-2-ol
CID 2247545
N-[4-[(2R)-2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propoxy]phenyl]acetamide
CID 7125202
1-(4-benzylpiperazine-1,4-diium-1-yl)-3-propan-2-yloxypropan-2-ol
CID 4745977
N-[4-[3-(4-ethylphenoxy)-2-hydroxypropoxy]phenyl]acetamide
CID 42958085
N-[4-[(2S)-2-hydroxy-3-[[(1S)-1-phenylethyl]amino]propoxy]phenyl]acetamide
CID 40616157
N-[4-[(2R)-2-hydroxy-3-(4-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-1-yl)propoxy]phenyl]acetamide
CID 7126205
N-[4-[(2S)-2-hydroxy-3-(4-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-1-yl)propoxy]phenyl]acetamide
CID 7126207
(2S)-1-(4-methylsulfonylpiperazin-1-ium-1-yl)-3-phenoxypropan-2-ol
CID 7361072
1-[4-(2-hydroxy-2-phenylethyl)piperazine-1,4-diium-1-yl]-3-phenoxypropan-2-ol dichloride
CID 110176964

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-3-(4-benzylpiperazine-1,4-diium-1-yl)-2-hydroxypropoxy]phenyl]acetamide?
The IUPAC name of N-[4-[(2S)-3-(4-benzylpiperazine-1,4-diium-1-yl)-2-hydroxypropoxy]phenyl]acetamide (CID 6966060) is N-[4-[(2S)-3-(4-benzylpiperazine-1,4-diium-1-yl)-2-hydroxypropoxy]phenyl]acetamide.
What is the SMILES notation for N-[4-[(2S)-3-(4-benzylpiperazine-1,4-diium-1-yl)-2-hydroxypropoxy]phenyl]acetamide?
The canonical SMILES for N-[4-[(2S)-3-(4-benzylpiperazine-1,4-diium-1-yl)-2-hydroxypropoxy]phenyl]acetamide is CC(=O)Nc1ccc(OC[C@@H](O)C[NH+]2CC[NH+](Cc3ccccc3)CC2)cc1.
What is the InChIKey of N-[4-[(2S)-3-(4-benzylpiperazine-1,4-diium-1-yl)-2-hydroxypropoxy]phenyl]acetamide?
The InChIKey is WIMAJHBWNZQVSS-NRFANRHFSA-P. The full InChI is InChI=1S/C22H29N3O3/c1-18(26)23-20-7-9-22(10-8-20)28-17-21(27)16-25-13-11-24(12-14-25)15-19-5-3-2-4-6-19/h2-10,21,27H,11-17H2,1H3,(H,23,26)/p+2/t21-/m0/s1.
What are the key properties of N-[4-[(2S)-3-(4-benzylpiperazine-1,4-diium-1-yl)-2-hydroxypropoxy]phenyl]acetamide?
N-[4-[(2S)-3-(4-benzylpiperazine-1,4-diium-1-yl)-2-hydroxypropoxy]phenyl]acetamide has a molecular weight of 385.51 g/mol, XLogP of -0.63, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S)-3-(4-benzylpiperazine-1,4-diium-1-yl)-2-hydroxypropoxy]phenyl]acetamide is sourced from PubChem (CID 6966060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).