(2R)-N-[(2-chlorophenyl)methyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide

C21H27ClN3O2+ — CID 9249328

IUPAC(2R)-N-[(2-chlorophenyl)methyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
SMILESCOc1ccccc1N1CC[NH+]([C@H](C)C(=O)NCc2ccccc2Cl)CC1
InChIInChI=1S/C21H26ClN3O2/c1-16(21(26)23-15-17-7-3-4-8-18(17)22)24-11-13-25(14-12-24)19-9-5-6-10-20(19)27-2/h3-10,16H,11-15H2,1-2H3,(H,23,26)/p+1/t16-/m1/s1
InChIKeyQGMYQZKQDDDZJM-MRXNPFEDSA-O
MW388.92 g/mol
LogP1.76
Rot. Bonds6

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

(2R)-N-[(2-chlorophenyl)methyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide (PubChem CID 9249328) has the molecular formula C21H27ClN3O2+ and a molecular weight of 388.92 g/mol. Its IUPAC name is (2R)-N-[(2-chlorophenyl)methyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-[(2-chlorophenyl)methyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
PubChem CID9249328
Molecular FormulaC21H27ClN3O2+
Molecular Weight388.92 g/mol
Exact Mass388.18
IUPAC Name(2R)-N-[(2-chlorophenyl)methyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
SMILESCOc1ccccc1N1CC[NH+]([C@H](C)C(=O)NCc2ccccc2Cl)CC1
InChIInChI=1S/C21H26ClN3O2/c1-16(21(26)23-15-17-7-3-4-8-18(17)22)24-11-13-25(14-12-24)19-9-5-6-10-20(19)27-2/h3-10,16H,11-15H2,1-2H3,(H,23,26)/p+1/t16-/m1/s1
InChIKeyQGMYQZKQDDDZJM-MRXNPFEDSA-O
XLogP1.76
TPSA46.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.92
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-[(2-chlorophenyl)methyl]-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]propanamide
CID 9444970
(2S)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 9432728
(2S)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 9430399
(2R)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(2-methylpropyl)propanamide
CID 9249294
(2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 9445018
(2R)-N-(2,6-dimethylphenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9249376
(2R)-N-(tert-butylcarbamoyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9249446
(2S)-N-(2-chlorophenyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9430279
(2S)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 9430403
(2S)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(2-phenylphenyl)propanamide
CID 2100076
(2R)-N-benzyl-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-methylpropanamide
CID 8004755
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9249256

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2-chlorophenyl)methyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide?
The IUPAC name of (2R)-N-[(2-chlorophenyl)methyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide (CID 9249328) is (2R)-N-[(2-chlorophenyl)methyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide.
What is the SMILES notation for (2R)-N-[(2-chlorophenyl)methyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide?
The canonical SMILES for (2R)-N-[(2-chlorophenyl)methyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide is COc1ccccc1N1CC[NH+]([C@H](C)C(=O)NCc2ccccc2Cl)CC1.
What is the InChIKey of (2R)-N-[(2-chlorophenyl)methyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide?
The InChIKey is QGMYQZKQDDDZJM-MRXNPFEDSA-O. The full InChI is InChI=1S/C21H26ClN3O2/c1-16(21(26)23-15-17-7-3-4-8-18(17)22)24-11-13-25(14-12-24)19-9-5-6-10-20(19)27-2/h3-10,16H,11-15H2,1-2H3,(H,23,26)/p+1/t16-/m1/s1.
What are the key properties of (2R)-N-[(2-chlorophenyl)methyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide?
(2R)-N-[(2-chlorophenyl)methyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide has a molecular weight of 388.92 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2-chlorophenyl)methyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide is sourced from PubChem (CID 9249328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).