(2S)-N-(2,4-dichlorophenyl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]propanamide

C20H24Cl2N3O+ — CID 8726397

IUPAC(2S)-N-(2,4-dichlorophenyl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]propanamide
SMILESCc1ccccc1N1CC[NH+]([C@@H](C)C(=O)Nc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C20H23Cl2N3O/c1-14-5-3-4-6-19(14)25-11-9-24(10-12-25)15(2)20(26)23-18-8-7-16(21)13-17(18)22/h3-8,13,15H,9-12H2,1-2H3,(H,23,26)/p+1/t15-/m0/s1
InChIKeyJHTZSSCMRUUTPI-HNNXBMFYSA-O
MW393.34 g/mol
LogP3.03
Rot. Bonds4

About (2S)-N-(2,4-dichlorophenyl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]propanamide

(2S)-N-(2,4-dichlorophenyl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]propanamide (PubChem CID 8726397) has the molecular formula C20H24Cl2N3O+ and a molecular weight of 393.34 g/mol. Its IUPAC name is (2S)-N-(2,4-dichlorophenyl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(2,4-dichlorophenyl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]propanamide
PubChem CID8726397
Molecular FormulaC20H24Cl2N3O+
Molecular Weight393.34 g/mol
Exact Mass392.13
IUPAC Name(2S)-N-(2,4-dichlorophenyl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]propanamide
SMILESCc1ccccc1N1CC[NH+]([C@@H](C)C(=O)Nc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C20H23Cl2N3O/c1-14-5-3-4-6-19(14)25-11-9-24(10-12-25)15(2)20(26)23-18-8-7-16(21)13-17(18)22/h3-8,13,15H,9-12H2,1-2H3,(H,23,26)/p+1/t15-/m0/s1
InChIKeyJHTZSSCMRUUTPI-HNNXBMFYSA-O
XLogP3.03
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.34
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2,6-dimethylphenyl)propanamide
CID 9445040
(2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2,4-difluorophenyl)propanamide
CID 9444962
(2S)-2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(2,4-dichlorophenyl)propanamide
CID 2483461
(2S)-N-(2-chloro-4-nitrophenyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propanamide
CID 7774728
(2R)-N-(2,4-dichlorophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propanamide
CID 2690528
(2R)-N-(2-methoxy-4-nitrophenyl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]propanamide
CID 8725383
(2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(3-methylphenyl)propanamide
CID 2562903
(2R)-N-(3,5-dichlorophenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 7940777
(2S)-N-(2,5-difluorophenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9432663
(2R)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 8725307
(2S)-N-(2,4-difluorophenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9432656
(2R)-N-(5-chloro-2-methylphenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9276854

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,4-dichlorophenyl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]propanamide?
The IUPAC name of (2S)-N-(2,4-dichlorophenyl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]propanamide (CID 8726397) is (2S)-N-(2,4-dichlorophenyl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]propanamide.
What is the SMILES notation for (2S)-N-(2,4-dichlorophenyl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]propanamide?
The canonical SMILES for (2S)-N-(2,4-dichlorophenyl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]propanamide is Cc1ccccc1N1CC[NH+]([C@@H](C)C(=O)Nc2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of (2S)-N-(2,4-dichlorophenyl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]propanamide?
The InChIKey is JHTZSSCMRUUTPI-HNNXBMFYSA-O. The full InChI is InChI=1S/C20H23Cl2N3O/c1-14-5-3-4-6-19(14)25-11-9-24(10-12-25)15(2)20(26)23-18-8-7-16(21)13-17(18)22/h3-8,13,15H,9-12H2,1-2H3,(H,23,26)/p+1/t15-/m0/s1.
What are the key properties of (2S)-N-(2,4-dichlorophenyl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]propanamide?
(2S)-N-(2,4-dichlorophenyl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]propanamide has a molecular weight of 393.34 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,4-dichlorophenyl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]propanamide is sourced from PubChem (CID 8726397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).