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

C21H27ClN3O+ — CID 9445040

IUPAC(2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2,6-dimethylphenyl)propanamide
SMILESCc1cccc(C)c1NC(=O)[C@@H](C)[NH+]1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C21H26ClN3O/c1-15-7-6-8-16(2)20(15)23-21(26)17(3)24-11-13-25(14-12-24)19-10-5-4-9-18(19)22/h4-10,17H,11-14H2,1-3H3,(H,23,26)/p+1/t17-/m1/s1
InChIKeyPLQDFCVUXMLGAA-QGZVFWFLSA-O
MW372.92 g/mol
LogP2.69
Rot. Bonds4

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

(2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2,6-dimethylphenyl)propanamide (PubChem CID 9445040) has the molecular formula C21H27ClN3O+ and a molecular weight of 372.92 g/mol. Its IUPAC name is (2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2,6-dimethylphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2,6-dimethylphenyl)propanamide
PubChem CID9445040
Molecular FormulaC21H27ClN3O+
Molecular Weight372.92 g/mol
Exact Mass372.18
IUPAC Name(2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2,6-dimethylphenyl)propanamide
SMILESCc1cccc(C)c1NC(=O)[C@@H](C)[NH+]1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C21H26ClN3O/c1-15-7-6-8-16(2)20(15)23-21(26)17(3)24-11-13-25(14-12-24)19-10-5-4-9-18(19)22/h4-10,17H,11-14H2,1-3H3,(H,23,26)/p+1/t17-/m1/s1
InChIKeyPLQDFCVUXMLGAA-QGZVFWFLSA-O
XLogP2.69
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.92
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-N-(2,6-dimethylphenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9249376
(2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(3-methylphenyl)propanamide
CID 2562903
(2R)-N-(2,6-dimethylphenyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9430413
(2S)-N-(2,4-dichlorophenyl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]propanamide
CID 8726397
2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 8704673
(2S)-N-[(2-chlorophenyl)methyl]-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]propanamide
CID 9444970
(2S)-N-(2,6-dimethylphenyl)-2-morpholin-4-ium-4-ylpropanamide
CID 9275992
(2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2,4-difluorophenyl)propanamide
CID 9444962
(2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]propanamide
CID 8704518
4-(2-chlorophenyl)-N-(2,6-dimethylphenyl)piperazine-1-carboxamide
CID 23849763
2-[[2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide
CID 8704572
(2R)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 8725307

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2,6-dimethylphenyl)propanamide?
The IUPAC name of (2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2,6-dimethylphenyl)propanamide (CID 9445040) is (2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2,6-dimethylphenyl)propanamide.
What is the SMILES notation for (2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2,6-dimethylphenyl)propanamide?
The canonical SMILES for (2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2,6-dimethylphenyl)propanamide is Cc1cccc(C)c1NC(=O)[C@@H](C)[NH+]1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of (2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2,6-dimethylphenyl)propanamide?
The InChIKey is PLQDFCVUXMLGAA-QGZVFWFLSA-O. The full InChI is InChI=1S/C21H26ClN3O/c1-15-7-6-8-16(2)20(15)23-21(26)17(3)24-11-13-25(14-12-24)19-10-5-4-9-18(19)22/h4-10,17H,11-14H2,1-3H3,(H,23,26)/p+1/t17-/m1/s1.
What are the key properties of (2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2,6-dimethylphenyl)propanamide?
(2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2,6-dimethylphenyl)propanamide has a molecular weight of 372.92 g/mol, XLogP of 2.69, 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-(2,6-dimethylphenyl)propanamide is sourced from PubChem (CID 9445040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).