(2R)-2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-ethylphenyl)propanamide

C23H32ClN3O2+2 — CID 9357404

IUPAC(2R)-2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-ethylphenyl)propanamide
SMILESCCc1ccc(NC(=O)[C@@H](C)[NH+]2CC[NH+](CCOc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C23H30ClN3O2/c1-3-19-4-8-21(9-5-19)25-23(28)18(2)27-14-12-26(13-15-27)16-17-29-22-10-6-20(24)7-11-22/h4-11,18H,3,12-17H2,1-2H3,(H,25,28)/p+2/t18-/m1/s1
InChIKeyWLZGZOCGRQKJHU-GOSISDBHSA-P
MW417.98 g/mol
LogP1.09
Rot. Bonds8

About (2R)-2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-ethylphenyl)propanamide

(2R)-2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-ethylphenyl)propanamide (PubChem CID 9357404) has the molecular formula C23H32ClN3O2+2 and a molecular weight of 417.98 g/mol. Its IUPAC name is (2R)-2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-ethylphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-ethylphenyl)propanamide
PubChem CID9357404
Molecular FormulaC23H32ClN3O2+2
Molecular Weight417.98 g/mol
Exact Mass417.22
IUPAC Name(2R)-2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-ethylphenyl)propanamide
SMILESCCc1ccc(NC(=O)[C@@H](C)[NH+]2CC[NH+](CCOc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C23H30ClN3O2/c1-3-19-4-8-21(9-5-19)25-23(28)18(2)27-14-12-26(13-15-27)16-17-29-22-10-6-20(24)7-11-22/h4-11,18H,3,12-17H2,1-2H3,(H,25,28)/p+2/t18-/m1/s1
InChIKeyWLZGZOCGRQKJHU-GOSISDBHSA-P
XLogP1.09
TPSA47.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.98
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-methoxyphenyl)propanamide
CID 9494130
2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-chlorophenyl)acetamide
CID 9260208
(2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)propanamide
CID 9389804
(2R)-N-(4-ethoxyphenyl)-2-pyrrolidin-1-ium-1-ylpropanamide
CID 9274915
(2S)-2-(azocan-1-ium-1-yl)-N-(4-ethoxyphenyl)propanamide
CID 9460347
(2R)-N-(4-ethoxyphenyl)-2-piperidin-1-ium-1-ylpropanamide
CID 9249538
(2R)-N-(4-ethylphenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1,4-diium-1-yl]propanamide
CID 8774033
(2S)-N-ethyl-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]propanamide
CID 8693209
(2S)-N-(4-chlorophenyl)-2-[4-[2-(methylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide
CID 8774553
(2R)-N-(2,4-difluorophenyl)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]propanamide
CID 9494150
2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-methoxyphenyl)acetamide
CID 9260155
(2R)-N-(4-ethoxyphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)propanamide
CID 9250047

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-ethylphenyl)propanamide?
The IUPAC name of (2R)-2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-ethylphenyl)propanamide (CID 9357404) is (2R)-2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-ethylphenyl)propanamide.
What is the SMILES notation for (2R)-2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-ethylphenyl)propanamide?
The canonical SMILES for (2R)-2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-ethylphenyl)propanamide is CCc1ccc(NC(=O)[C@@H](C)[NH+]2CC[NH+](CCOc3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of (2R)-2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-ethylphenyl)propanamide?
The InChIKey is WLZGZOCGRQKJHU-GOSISDBHSA-P. The full InChI is InChI=1S/C23H30ClN3O2/c1-3-19-4-8-21(9-5-19)25-23(28)18(2)27-14-12-26(13-15-27)16-17-29-22-10-6-20(24)7-11-22/h4-11,18H,3,12-17H2,1-2H3,(H,25,28)/p+2/t18-/m1/s1.
What are the key properties of (2R)-2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-ethylphenyl)propanamide?
(2R)-2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-ethylphenyl)propanamide has a molecular weight of 417.98 g/mol, XLogP of 1.09, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-ethylphenyl)propanamide is sourced from PubChem (CID 9357404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).