2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide

C20H31ClN4O2+2 — CID 9260284

IUPAC2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide
SMILESCC(C)[C@](C)(C#N)NC(=O)C[NH+]1CC[NH+](CCOc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H29ClN4O2/c1-16(2)20(3,15-22)23-19(26)14-25-10-8-24(9-11-25)12-13-27-18-6-4-17(21)5-7-18/h4-7,16H,8-14H2,1-3H3,(H,23,26)/p+2/t20-/m0/s1
InChIKeyKHAZJJJBZFJBGF-FQEVSTJZSA-P
MW394.95 g/mol
LogP-0.44
Rot. Bonds8

About 2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide

2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide (PubChem CID 9260284) has the molecular formula C20H31ClN4O2+2 and a molecular weight of 394.95 g/mol. Its IUPAC name is 2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide.

Molecular Properties

Compound Name2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide
PubChem CID9260284
Molecular FormulaC20H31ClN4O2+2
Molecular Weight394.95 g/mol
Exact Mass394.21
IUPAC Name2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide
SMILESCC(C)[C@](C)(C#N)NC(=O)C[NH+]1CC[NH+](CCOc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H29ClN4O2/c1-16(2)20(3,15-22)23-19(26)14-25-10-8-24(9-11-25)12-13-27-18-6-4-17(21)5-7-18/h4-7,16H,8-14H2,1-3H3,(H,23,26)/p+2/t20-/m0/s1
InChIKeyKHAZJJJBZFJBGF-FQEVSTJZSA-P
XLogP-0.44
TPSA71.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.95
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-chlorophenyl)acetamide
CID 9260208
2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 9260199
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9300692
2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-methoxyphenyl)acetamide
CID 9260155
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide
CID 9259647
2-(4-butoxyphenyl)-N-(2-cyano-3-methylbutan-2-yl)acetamide
CID 15457237
N-(2-cyano-3-methylbutan-2-yl)-2-phenoxyacetamide
CID 78547582
2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide
CID 9260240
N-(2-cyano-3-methylbutan-2-yl)-2-[4-(methylamino)phenoxy]acetamide
CID 61026918
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 8579100
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide
CID 2663098
N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[4-(4-cyanophenyl)phenoxy]acetamide
CID 7966668

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide?
The IUPAC name of 2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide (CID 9260284) is 2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide.
What is the SMILES notation for 2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide?
The canonical SMILES for 2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide is CC(C)[C@](C)(C#N)NC(=O)C[NH+]1CC[NH+](CCOc2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide?
The InChIKey is KHAZJJJBZFJBGF-FQEVSTJZSA-P. The full InChI is InChI=1S/C20H29ClN4O2/c1-16(2)20(3,15-22)23-19(26)14-25-10-8-24(9-11-25)12-13-27-18-6-4-17(21)5-7-18/h4-7,16H,8-14H2,1-3H3,(H,23,26)/p+2/t20-/m0/s1.
What are the key properties of 2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide?
2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide has a molecular weight of 394.95 g/mol, XLogP of -0.44, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide is sourced from PubChem (CID 9260284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).