(2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylpropanamide

C15H24ClN3O+2 — CID 8693351

IUPAC(2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylpropanamide
SMILESCNC(=O)[C@@H](C)[NH+]1CC[NH+](Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C15H22ClN3O/c1-12(15(20)17-2)19-9-7-18(8-10-19)11-13-3-5-14(16)6-4-13/h3-6,12H,7-11H2,1-2H3,(H,17,20)/p+2/t12-/m1/s1
InChIKeyMBQVECUMQZLBBB-GFCCVEGCSA-P
MW297.83 g/mol
LogP-1.24
Rot. Bonds4

About (2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylpropanamide

(2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylpropanamide (PubChem CID 8693351) has the molecular formula C15H24ClN3O+2 and a molecular weight of 297.83 g/mol. Its IUPAC name is (2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylpropanamide.

Molecular Properties

Compound Name(2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylpropanamide
PubChem CID8693351
Molecular FormulaC15H24ClN3O+2
Molecular Weight297.83 g/mol
Exact Mass297.16
IUPAC Name(2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylpropanamide
SMILESCNC(=O)[C@@H](C)[NH+]1CC[NH+](Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C15H22ClN3O/c1-12(15(20)17-2)19-9-7-18(8-10-19)11-13-3-5-14(16)6-4-13/h3-6,12H,7-11H2,1-2H3,(H,17,20)/p+2/t12-/m1/s1
InChIKeyMBQVECUMQZLBBB-GFCCVEGCSA-P
XLogP-1.24
TPSA37.98 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.83
LogP ≤ 5-1.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Related Compounds

(2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)propanamide
CID 9389804
(2R)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylpropanamide
CID 9130658
(2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 9389666
(2R)-N-(methylcarbamoyl)-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9300435
(2S)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-methoxyphenyl)propanamide
CID 9389780
(2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-cyanophenyl)propanamide
CID 9389795
(2S)-N-(4-chlorophenyl)-2-[4-[2-(methylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide
CID 8774553
(2S)-N-methyl-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]propanamide
CID 8861755
(2R)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-methylpropanamide
CID 8618061
(2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2-methylpropyl)propanamide
CID 9275209
(2S)-N-(3-acetylphenyl)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9258737
(2S)-N-(4-acetylphenyl)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9258730

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylpropanamide?
The IUPAC name of (2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylpropanamide (CID 8693351) is (2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylpropanamide.
What is the SMILES notation for (2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylpropanamide?
The canonical SMILES for (2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylpropanamide is CNC(=O)[C@@H](C)[NH+]1CC[NH+](Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of (2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylpropanamide?
The InChIKey is MBQVECUMQZLBBB-GFCCVEGCSA-P. The full InChI is InChI=1S/C15H22ClN3O/c1-12(15(20)17-2)19-9-7-18(8-10-19)11-13-3-5-14(16)6-4-13/h3-6,12H,7-11H2,1-2H3,(H,17,20)/p+2/t12-/m1/s1.
What are the key properties of (2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylpropanamide?
(2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylpropanamide has a molecular weight of 297.83 g/mol, XLogP of -1.24, 4 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylpropanamide is sourced from PubChem (CID 8693351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).