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

C22H29F2N3O3+2 — CID 9494150

IUPAC(2R)-N-(2,4-difluorophenyl)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]propanamide
SMILESCOc1ccc(OCC[NH+]2CC[NH+]([C@H](C)C(=O)Nc3ccc(F)cc3F)CC2)cc1
InChIInChI=1S/C22H27F2N3O3/c1-16(22(28)25-21-8-3-17(23)15-20(21)24)27-11-9-26(10-12-27)13-14-30-19-6-4-18(29-2)5-7-19/h3-8,15-16H,9-14H2,1-2H3,(H,25,28)/p+2/t16-/m1/s1
InChIKeyLASCVXJBXRUSAA-MRXNPFEDSA-P
MW421.49 g/mol
LogP0.16
Rot. Bonds8

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

(2R)-N-(2,4-difluorophenyl)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]propanamide (PubChem CID 9494150) has the molecular formula C22H29F2N3O3+2 and a molecular weight of 421.49 g/mol. Its IUPAC name is (2R)-N-(2,4-difluorophenyl)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-(2,4-difluorophenyl)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]propanamide
PubChem CID9494150
Molecular FormulaC22H29F2N3O3+2
Molecular Weight421.49 g/mol
Exact Mass421.22
IUPAC Name(2R)-N-(2,4-difluorophenyl)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]propanamide
SMILESCOc1ccc(OCC[NH+]2CC[NH+]([C@H](C)C(=O)Nc3ccc(F)cc3F)CC2)cc1
InChIInChI=1S/C22H27F2N3O3/c1-16(22(28)25-21-8-3-17(23)15-20(21)24)27-11-9-26(10-12-27)13-14-30-19-6-4-18(29-2)5-7-19/h3-8,15-16H,9-14H2,1-2H3,(H,25,28)/p+2/t16-/m1/s1
InChIKeyLASCVXJBXRUSAA-MRXNPFEDSA-P
XLogP0.16
TPSA56.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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
(2R)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 9259548
(2S)-N-ethyl-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]propanamide
CID 8693209
(2S)-2-(azepan-1-ium-1-yl)-N-(2,4-difluorophenyl)propanamide
CID 9249899
(2R)-2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-ethylphenyl)propanamide
CID 9357404
(2S)-N-(2,4-difluorophenyl)-2-(4-methylpiperidin-1-ium-1-yl)propanamide
CID 9444004
(2R)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)propanamide
CID 9436301
(2R)-N-(2-chloro-4-fluorophenyl)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9436297
(2R)-N-(2,4-difluorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide
CID 9445502
(2S)-N-(2,5-difluorophenyl)-2-pyrrolidin-1-ium-1-ylpropanamide
CID 9274967
(2R)-N-(2,4-difluorophenyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 9063439
N-(2,4-difluorophenyl)-2-(4-methoxyphenoxy)butanamide
CID 53281950

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2,4-difluorophenyl)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]propanamide?
The IUPAC name of (2R)-N-(2,4-difluorophenyl)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]propanamide (CID 9494150) is (2R)-N-(2,4-difluorophenyl)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]propanamide.
What is the SMILES notation for (2R)-N-(2,4-difluorophenyl)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]propanamide?
The canonical SMILES for (2R)-N-(2,4-difluorophenyl)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]propanamide is COc1ccc(OCC[NH+]2CC[NH+]([C@H](C)C(=O)Nc3ccc(F)cc3F)CC2)cc1.
What is the InChIKey of (2R)-N-(2,4-difluorophenyl)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]propanamide?
The InChIKey is LASCVXJBXRUSAA-MRXNPFEDSA-P. The full InChI is InChI=1S/C22H27F2N3O3/c1-16(22(28)25-21-8-3-17(23)15-20(21)24)27-11-9-26(10-12-27)13-14-30-19-6-4-18(29-2)5-7-19/h3-8,15-16H,9-14H2,1-2H3,(H,25,28)/p+2/t16-/m1/s1.
What are the key properties of (2R)-N-(2,4-difluorophenyl)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]propanamide?
(2R)-N-(2,4-difluorophenyl)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]propanamide has a molecular weight of 421.49 g/mol, XLogP of 0.16, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2,4-difluorophenyl)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]propanamide is sourced from PubChem (CID 9494150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).