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

C20H24Cl2N3O+ — CID 9444970

IUPAC(2S)-N-[(2-chlorophenyl)methyl]-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]propanamide
SMILESC[C@@H](C(=O)NCc1ccccc1Cl)[NH+]1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C20H23Cl2N3O/c1-15(20(26)23-14-16-6-2-3-7-17(16)21)24-10-12-25(13-11-24)19-9-5-4-8-18(19)22/h2-9,15H,10-14H2,1H3,(H,23,26)/p+1/t15-/m0/s1
InChIKeyLRGFNORSVSGUMT-HNNXBMFYSA-O
MW393.34 g/mol
LogP2.40
Rot. Bonds5

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

(2S)-N-[(2-chlorophenyl)methyl]-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]propanamide (PubChem CID 9444970) has the molecular formula C20H24Cl2N3O+ and a molecular weight of 393.34 g/mol. Its IUPAC name is (2S)-N-[(2-chlorophenyl)methyl]-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2-chlorophenyl)methyl]-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]propanamide
PubChem CID9444970
Molecular FormulaC20H24Cl2N3O+
Molecular Weight393.34 g/mol
Exact Mass392.13
IUPAC Name(2S)-N-[(2-chlorophenyl)methyl]-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]propanamide
SMILESC[C@@H](C(=O)NCc1ccccc1Cl)[NH+]1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C20H23Cl2N3O/c1-15(20(26)23-14-16-6-2-3-7-17(16)21)24-10-12-25(13-11-24)19-9-5-4-8-18(19)22/h2-9,15H,10-14H2,1H3,(H,23,26)/p+1/t15-/m0/s1
InChIKeyLRGFNORSVSGUMT-HNNXBMFYSA-O
XLogP2.40
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.34
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-N-[(2-chlorophenyl)methyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9249328
(2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 9445018
(2S)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide
CID 9028505
(2S)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 9432728
(2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2,6-dimethylphenyl)propanamide
CID 9445040
(2S)-N-[(2-chlorophenyl)methyl]-2-[4-(2-hydroxyphenyl)piperazin-1-yl]propanamide
CID 9432670
(2S)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 9430399
(2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]propanamide
CID 8704518
(2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(3-methylphenyl)propanamide
CID 2562903
(2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide
CID 8704526
(2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2,4-difluorophenyl)propanamide
CID 9444962
(2R)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(2-methylpropyl)propanamide
CID 9249294

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2-chlorophenyl)methyl]-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]propanamide?
The IUPAC name of (2S)-N-[(2-chlorophenyl)methyl]-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]propanamide (CID 9444970) is (2S)-N-[(2-chlorophenyl)methyl]-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]propanamide.
What is the SMILES notation for (2S)-N-[(2-chlorophenyl)methyl]-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]propanamide?
The canonical SMILES for (2S)-N-[(2-chlorophenyl)methyl]-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]propanamide is C[C@@H](C(=O)NCc1ccccc1Cl)[NH+]1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of (2S)-N-[(2-chlorophenyl)methyl]-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]propanamide?
The InChIKey is LRGFNORSVSGUMT-HNNXBMFYSA-O. The full InChI is InChI=1S/C20H23Cl2N3O/c1-15(20(26)23-14-16-6-2-3-7-17(16)21)24-10-12-25(13-11-24)19-9-5-4-8-18(19)22/h2-9,15H,10-14H2,1H3,(H,23,26)/p+1/t15-/m0/s1.
What are the key properties of (2S)-N-[(2-chlorophenyl)methyl]-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]propanamide?
(2S)-N-[(2-chlorophenyl)methyl]-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]propanamide has a molecular weight of 393.34 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2-chlorophenyl)methyl]-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]propanamide is sourced from PubChem (CID 9444970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).