(2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(3-methylphenyl)propanamide

C20H25ClN3O+ — CID 2562903

IUPAC(2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(3-methylphenyl)propanamide
SMILESCc1cccc(NC(=O)[C@@H](C)[NH+]2CCN(c3ccccc3Cl)CC2)c1
InChIInChI=1S/C20H24ClN3O/c1-15-6-5-7-17(14-15)22-20(25)16(2)23-10-12-24(13-11-23)19-9-4-3-8-18(19)21/h3-9,14,16H,10-13H2,1-2H3,(H,22,25)/p+1/t16-/m1/s1
InChIKeyHOCFWUXLLNKKOF-MRXNPFEDSA-O
MW358.89 g/mol
LogP2.38
Rot. Bonds4

About (2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(3-methylphenyl)propanamide

(2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(3-methylphenyl)propanamide (PubChem CID 2562903) has the molecular formula C20H25ClN3O+ and a molecular weight of 358.89 g/mol. Its IUPAC name is (2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(3-methylphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(3-methylphenyl)propanamide
PubChem CID2562903
Molecular FormulaC20H25ClN3O+
Molecular Weight358.89 g/mol
Exact Mass358.17
IUPAC Name(2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(3-methylphenyl)propanamide
SMILESCc1cccc(NC(=O)[C@@H](C)[NH+]2CCN(c3ccccc3Cl)CC2)c1
InChIInChI=1S/C20H24ClN3O/c1-15-6-5-7-17(14-15)22-20(25)16(2)23-10-12-24(13-11-23)19-9-4-3-8-18(19)21/h3-9,14,16H,10-13H2,1-2H3,(H,22,25)/p+1/t16-/m1/s1
InChIKeyHOCFWUXLLNKKOF-MRXNPFEDSA-O
XLogP2.38
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.89
LogP ≤ 52.38
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)-N-(3,5-dichlorophenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 7940777
(2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2,4-difluorophenyl)propanamide
CID 9444962
(2R)-N-(3-fluorophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9249280
(2S)-N-[(2-chlorophenyl)methyl]-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]propanamide
CID 9444970
(2S)-N-(2,4-dichlorophenyl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]propanamide
CID 8726397
(2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]propanamide
CID 8704518
(2R)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenylpropanamide
CID 8512316
2-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-(3-methylphenyl)propanamide
CID 4877630
(2R)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(3-fluorophenyl)propanamide
CID 9442654
(2R)-N-(3-chloro-4-fluorophenyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9430341
2-[4-(2-chlorophenyl)piperazin-1-yl]-N-(4-methylphenyl)propanamide
CID 42858816

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(3-methylphenyl)propanamide?
The IUPAC name of (2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(3-methylphenyl)propanamide (CID 2562903) is (2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(3-methylphenyl)propanamide.
What is the SMILES notation for (2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(3-methylphenyl)propanamide?
The canonical SMILES for (2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(3-methylphenyl)propanamide is Cc1cccc(NC(=O)[C@@H](C)[NH+]2CCN(c3ccccc3Cl)CC2)c1.
What is the InChIKey of (2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(3-methylphenyl)propanamide?
The InChIKey is HOCFWUXLLNKKOF-MRXNPFEDSA-O. The full InChI is InChI=1S/C20H24ClN3O/c1-15-6-5-7-17(14-15)22-20(25)16(2)23-10-12-24(13-11-23)19-9-4-3-8-18(19)21/h3-9,14,16H,10-13H2,1-2H3,(H,22,25)/p+1/t16-/m1/s1.
What are the key properties of (2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(3-methylphenyl)propanamide?
(2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(3-methylphenyl)propanamide has a molecular weight of 358.89 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(3-methylphenyl)propanamide is sourced from PubChem (CID 2562903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).