2-[4-(3-cyanophenyl)piperazin-4-ium-1-yl]ethyl N-(2-ethoxyphenyl)carbamate chloride

C22H27ClN4O3 — CID 11304992

IUPAC2-[4-(3-cyanophenyl)piperazin-4-ium-1-yl]ethyl N-(2-ethoxyphenyl)carbamate chloride
SMILESCCOc1ccccc1NC(=O)OCCN1CC[NH+](c2cccc(C#N)c2)CC1.[Cl-]
InChIInChI=1S/C22H26N4O3.ClH/c1-2-28-21-9-4-3-8-20(21)24-22(27)29-15-14-25-10-12-26(13-11-25)19-7-5-6-18(16-19)17-23;/h3-9,16H,2,10-15H2,1H3,(H,24,27);1H
InChIKeyCUPFYMSXAJLRCU-UHFFFAOYSA-N
MW430.94 g/mol
LogP-0.96
Rot. Bonds7

About 2-[4-(3-cyanophenyl)piperazin-4-ium-1-yl]ethyl N-(2-ethoxyphenyl)carbamate chloride

2-[4-(3-cyanophenyl)piperazin-4-ium-1-yl]ethyl N-(2-ethoxyphenyl)carbamate chloride (PubChem CID 11304992) has the molecular formula C22H27ClN4O3 and a molecular weight of 430.94 g/mol. Its IUPAC name is 2-[4-(3-cyanophenyl)piperazin-4-ium-1-yl]ethyl N-(2-ethoxyphenyl)carbamate chloride.

Molecular Properties

Compound Name2-[4-(3-cyanophenyl)piperazin-4-ium-1-yl]ethyl N-(2-ethoxyphenyl)carbamate chloride
PubChem CID11304992
Molecular FormulaC22H27ClN4O3
Molecular Weight430.94 g/mol
Exact Mass430.18
IUPAC Name2-[4-(3-cyanophenyl)piperazin-4-ium-1-yl]ethyl N-(2-ethoxyphenyl)carbamate chloride
SMILESCCOc1ccccc1NC(=O)OCCN1CC[NH+](c2cccc(C#N)c2)CC1.[Cl-]
InChIInChI=1S/C22H26N4O3.ClH/c1-2-28-21-9-4-3-8-20(21)24-22(27)29-15-14-25-10-12-26(13-11-25)19-7-5-6-18(16-19)17-23;/h3-9,16H,2,10-15H2,1H3,(H,24,27);1H
InChIKeyCUPFYMSXAJLRCU-UHFFFAOYSA-N
XLogP-0.96
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.94
LogP ≤ 5-0.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-cyanophenyl)piperazin-4-ium-1-yl]ethyl N-(2-ethoxyphenyl)carbamate chloride?
The IUPAC name of 2-[4-(3-cyanophenyl)piperazin-4-ium-1-yl]ethyl N-(2-ethoxyphenyl)carbamate chloride (CID 11304992) is 2-[4-(3-cyanophenyl)piperazin-4-ium-1-yl]ethyl N-(2-ethoxyphenyl)carbamate chloride.
What is the SMILES notation for 2-[4-(3-cyanophenyl)piperazin-4-ium-1-yl]ethyl N-(2-ethoxyphenyl)carbamate chloride?
The canonical SMILES for 2-[4-(3-cyanophenyl)piperazin-4-ium-1-yl]ethyl N-(2-ethoxyphenyl)carbamate chloride is CCOc1ccccc1NC(=O)OCCN1CC[NH+](c2cccc(C#N)c2)CC1.[Cl-].
What is the InChIKey of 2-[4-(3-cyanophenyl)piperazin-4-ium-1-yl]ethyl N-(2-ethoxyphenyl)carbamate chloride?
The InChIKey is CUPFYMSXAJLRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3.ClH/c1-2-28-21-9-4-3-8-20(21)24-22(27)29-15-14-25-10-12-26(13-11-25)19-7-5-6-18(16-19)17-23;/h3-9,16H,2,10-15H2,1H3,(H,24,27);1H.
What are the key properties of 2-[4-(3-cyanophenyl)piperazin-4-ium-1-yl]ethyl N-(2-ethoxyphenyl)carbamate chloride?
2-[4-(3-cyanophenyl)piperazin-4-ium-1-yl]ethyl N-(2-ethoxyphenyl)carbamate chloride has a molecular weight of 430.94 g/mol, XLogP of -0.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-cyanophenyl)piperazin-4-ium-1-yl]ethyl N-(2-ethoxyphenyl)carbamate chloride is sourced from PubChem (CID 11304992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).