(2R)-N-(2,6-dichlorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide

C20H24Cl2N3O2+ — CID 9461820

IUPAC(2R)-N-(2,6-dichlorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
SMILESCOc1ccc(N2CC[NH+]([C@H](C)C(=O)Nc3c(Cl)cccc3Cl)CC2)cc1
InChIInChI=1S/C20H23Cl2N3O2/c1-14(20(26)23-19-17(21)4-3-5-18(19)22)24-10-12-25(13-11-24)15-6-8-16(27-2)9-7-15/h3-9,14H,10-13H2,1-2H3,(H,23,26)/p+1/t14-/m1/s1
InChIKeyNKXSZAYFNIJKKB-CQSZACIVSA-O
MW409.34 g/mol
LogP2.73
Rot. Bonds5

About (2R)-N-(2,6-dichlorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide

(2R)-N-(2,6-dichlorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide (PubChem CID 9461820) has the molecular formula C20H24Cl2N3O2+ and a molecular weight of 409.34 g/mol. Its IUPAC name is (2R)-N-(2,6-dichlorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-(2,6-dichlorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
PubChem CID9461820
Molecular FormulaC20H24Cl2N3O2+
Molecular Weight409.34 g/mol
Exact Mass408.12
IUPAC Name(2R)-N-(2,6-dichlorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
SMILESCOc1ccc(N2CC[NH+]([C@H](C)C(=O)Nc3c(Cl)cccc3Cl)CC2)cc1
InChIInChI=1S/C20H23Cl2N3O2/c1-14(20(26)23-19-17(21)4-3-5-18(19)22)24-10-12-25(13-11-24)15-6-8-16(27-2)9-7-15/h3-9,14H,10-13H2,1-2H3,(H,23,26)/p+1/t14-/m1/s1
InChIKeyNKXSZAYFNIJKKB-CQSZACIVSA-O
XLogP2.73
TPSA46.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.34
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-(4-methoxyphenyl)-2-(4-phenylpiperazin-1-ium-1-yl)propanamide
CID 9250159
(2R)-N-tert-butyl-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9461849
(2S)-N-(2,4-dimethylphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9461811
(2R)-N-(2,4-dimethylphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9461808
(2R)-N-(3,4-difluorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9461926
(2S)-N-(2-ethoxyphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9461943
(2R)-N-cycloheptyl-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9461962
(2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2,6-dimethylphenyl)propanamide
CID 9445040
(2S)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(2,6-difluorophenyl)propanamide
CID 9442700
(2R)-N-(cyclopentylcarbamoyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9462162
(2S)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide
CID 9444874
N-(2,6-dichlorophenyl)-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 2698435

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2,6-dichlorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide?
The IUPAC name of (2R)-N-(2,6-dichlorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide (CID 9461820) is (2R)-N-(2,6-dichlorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide.
What is the SMILES notation for (2R)-N-(2,6-dichlorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide?
The canonical SMILES for (2R)-N-(2,6-dichlorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide is COc1ccc(N2CC[NH+]([C@H](C)C(=O)Nc3c(Cl)cccc3Cl)CC2)cc1.
What is the InChIKey of (2R)-N-(2,6-dichlorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide?
The InChIKey is NKXSZAYFNIJKKB-CQSZACIVSA-O. The full InChI is InChI=1S/C20H23Cl2N3O2/c1-14(20(26)23-19-17(21)4-3-5-18(19)22)24-10-12-25(13-11-24)15-6-8-16(27-2)9-7-15/h3-9,14H,10-13H2,1-2H3,(H,23,26)/p+1/t14-/m1/s1.
What are the key properties of (2R)-N-(2,6-dichlorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide?
(2R)-N-(2,6-dichlorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide has a molecular weight of 409.34 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2,6-dichlorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide is sourced from PubChem (CID 9461820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).