(2R)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R)-1-phenylethyl]propanamide

C23H33N3O+2 — CID 9396131

IUPAC(2R)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R)-1-phenylethyl]propanamide
SMILESCc1cccc(C[NH+]2CC[NH+]([C@H](C)C(=O)N[C@H](C)c3ccccc3)CC2)c1
InChIInChI=1S/C23H31N3O/c1-18-8-7-9-21(16-18)17-25-12-14-26(15-13-25)20(3)23(27)24-19(2)22-10-5-4-6-11-22/h4-11,16,19-20H,12-15,17H2,1-3H3,(H,24,27)/p+2/t19-,20-/m1/s1
InChIKeyGLZPDJQKDDYMFA-WOJBJXKFSA-P
MW367.54 g/mol
LogP0.54
Rot. Bonds6

About (2R)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R)-1-phenylethyl]propanamide

(2R)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R)-1-phenylethyl]propanamide (PubChem CID 9396131) has the molecular formula C23H33N3O+2 and a molecular weight of 367.54 g/mol. Its IUPAC name is (2R)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R)-1-phenylethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R)-1-phenylethyl]propanamide
PubChem CID9396131
Molecular FormulaC23H33N3O+2
Molecular Weight367.54 g/mol
Exact Mass367.26
IUPAC Name(2R)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R)-1-phenylethyl]propanamide
SMILESCc1cccc(C[NH+]2CC[NH+]([C@H](C)C(=O)N[C@H](C)c3ccccc3)CC2)c1
InChIInChI=1S/C23H31N3O/c1-18-8-7-9-21(16-18)17-25-12-14-26(15-13-25)20(3)23(27)24-19(2)22-10-5-4-6-11-22/h4-11,16,19-20H,12-15,17H2,1-3H3,(H,24,27)/p+2/t19-,20-/m1/s1
InChIKeyGLZPDJQKDDYMFA-WOJBJXKFSA-P
XLogP0.54
TPSA37.98 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.54
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Related Compounds

(2R)-N-(4-fluorophenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9266234
(2R)-N-methyl-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-phenylpropanamide
CID 9266186
(2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2,5-dimethylphenyl)propanamide
CID 9275173
(2S)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide
CID 9043528
(2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2-methylpropyl)propanamide
CID 9275209
N-[4-[(2R)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanoyl]phenyl]acetamide
CID 9103828
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9266129
(2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2-methoxy-5-methylphenyl)propanamide
CID 9275219
1-[(2R)-butan-2-yl]-4-[(3-methylphenyl)methyl]piperazine-1,4-diium
CID 7109033
(2R)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-propan-2-ylpropanamide
CID 9348668
(2S)-N-methyl-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]propanamide
CID 8861755
N-[(1R)-3-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-3-oxo-1-phenylpropyl]acetamide
CID 9105902

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R)-1-phenylethyl]propanamide?
The IUPAC name of (2R)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R)-1-phenylethyl]propanamide (CID 9396131) is (2R)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R)-1-phenylethyl]propanamide.
What is the SMILES notation for (2R)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R)-1-phenylethyl]propanamide?
The canonical SMILES for (2R)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R)-1-phenylethyl]propanamide is Cc1cccc(C[NH+]2CC[NH+]([C@H](C)C(=O)N[C@H](C)c3ccccc3)CC2)c1.
What is the InChIKey of (2R)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R)-1-phenylethyl]propanamide?
The InChIKey is GLZPDJQKDDYMFA-WOJBJXKFSA-P. The full InChI is InChI=1S/C23H31N3O/c1-18-8-7-9-21(16-18)17-25-12-14-26(15-13-25)20(3)23(27)24-19(2)22-10-5-4-6-11-22/h4-11,16,19-20H,12-15,17H2,1-3H3,(H,24,27)/p+2/t19-,20-/m1/s1.
What are the key properties of (2R)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R)-1-phenylethyl]propanamide?
(2R)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R)-1-phenylethyl]propanamide has a molecular weight of 367.54 g/mol, XLogP of 0.54, 6 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R)-1-phenylethyl]propanamide is sourced from PubChem (CID 9396131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).