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

C16H27N3O2+2 — CID 9130658

IUPAC(2R)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylpropanamide
SMILESCNC(=O)[C@@H](C)[NH+]1CC[NH+](Cc2ccc(OC)cc2)CC1
InChIInChI=1S/C16H25N3O2/c1-13(16(20)17-2)19-10-8-18(9-11-19)12-14-4-6-15(21-3)7-5-14/h4-7,13H,8-12H2,1-3H3,(H,17,20)/p+2/t13-/m1/s1
InChIKeyPIILLGIHDZJZLX-CYBMUJFWSA-P
MW293.41 g/mol
LogP-1.89
Rot. Bonds5

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

(2R)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylpropanamide (PubChem CID 9130658) has the molecular formula C16H27N3O2+2 and a molecular weight of 293.41 g/mol. Its IUPAC name is (2R)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylpropanamide.

Molecular Properties

Compound Name(2R)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylpropanamide
PubChem CID9130658
Molecular FormulaC16H27N3O2+2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name(2R)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylpropanamide
SMILESCNC(=O)[C@@H](C)[NH+]1CC[NH+](Cc2ccc(OC)cc2)CC1
InChIInChI=1S/C16H25N3O2/c1-13(16(20)17-2)19-10-8-18(9-11-19)12-14-4-6-15(21-3)7-5-14/h4-7,13H,8-12H2,1-3H3,(H,17,20)/p+2/t13-/m1/s1
InChIKeyPIILLGIHDZJZLX-CYBMUJFWSA-P
XLogP-1.89
TPSA47.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 5-1.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 9389666
(2S)-N-(1-adamantyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9130350
(2R)-N-(3-acetylphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9130126
(2S)-N-(cyclohexylcarbamoyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9130463
(2S)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-methoxyphenyl)propanamide
CID 9389780
(2R)-N-(methylcarbamoyl)-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9300435
N-[(2R)-butan-2-yl]-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9130139
(2R)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-methoxyphenyl)propanamide
CID 9494130
(2S)-N-methyl-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]propanamide
CID 8861755
(2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 9275269
(2S)-N-ethyl-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]propanamide
CID 8693209
(2S)-N-(4-acetylphenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 8721092

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylpropanamide?
The IUPAC name of (2R)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylpropanamide (CID 9130658) is (2R)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylpropanamide.
What is the SMILES notation for (2R)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylpropanamide?
The canonical SMILES for (2R)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylpropanamide is CNC(=O)[C@@H](C)[NH+]1CC[NH+](Cc2ccc(OC)cc2)CC1.
What is the InChIKey of (2R)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylpropanamide?
The InChIKey is PIILLGIHDZJZLX-CYBMUJFWSA-P. The full InChI is InChI=1S/C16H25N3O2/c1-13(16(20)17-2)19-10-8-18(9-11-19)12-14-4-6-15(21-3)7-5-14/h4-7,13H,8-12H2,1-3H3,(H,17,20)/p+2/t13-/m1/s1.
What are the key properties of (2R)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylpropanamide?
(2R)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylpropanamide has a molecular weight of 293.41 g/mol, XLogP of -1.89, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylpropanamide is sourced from PubChem (CID 9130658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).