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

C22H31N3O+2 — CID 9266186

IUPAC(2R)-N-methyl-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-phenylpropanamide
SMILESCc1cccc(C[NH+]2CC[NH+]([C@H](C)C(=O)N(C)c3ccccc3)CC2)c1
InChIInChI=1S/C22H29N3O/c1-18-8-7-9-20(16-18)17-24-12-14-25(15-13-24)19(2)22(26)23(3)21-10-5-4-6-11-21/h4-11,16,19H,12-15,17H2,1-3H3/p+2/t19-/m1/s1
InChIKeyPBGHYAQHDUAJIO-LJQANCHMSA-P
MW353.51 g/mol
LogP0.33
Rot. Bonds5

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

(2R)-N-methyl-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-phenylpropanamide (PubChem CID 9266186) has the molecular formula C22H31N3O+2 and a molecular weight of 353.51 g/mol. Its IUPAC name is (2R)-N-methyl-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-methyl-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-phenylpropanamide
PubChem CID9266186
Molecular FormulaC22H31N3O+2
Molecular Weight353.51 g/mol
Exact Mass353.25
IUPAC Name(2R)-N-methyl-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-phenylpropanamide
SMILESCc1cccc(C[NH+]2CC[NH+]([C@H](C)C(=O)N(C)c3ccccc3)CC2)c1
InChIInChI=1S/C22H29N3O/c1-18-8-7-9-20(16-18)17-24-12-14-25(15-13-24)19(2)22(26)23(3)21-10-5-4-6-11-21/h4-11,16,19H,12-15,17H2,1-3H3/p+2/t19-/m1/s1
InChIKeyPBGHYAQHDUAJIO-LJQANCHMSA-P
XLogP0.33
TPSA29.19 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

(2R)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R)-1-phenylethyl]propanamide
CID 9396131
(2R)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methyl-N-phenylpropanamide
CID 8719677
(2R)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-methyl-N-phenylpropanamide
CID 9357362
(2R)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-methyl-N-phenylpropanamide
CID 9317238
(2R)-N-(4-fluorophenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9266234
N-[4-[(2R)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanoyl]phenyl]acetamide
CID 9103828
1-[(2R)-butan-2-yl]-4-[(3-methylphenyl)methyl]piperazine-1,4-diium
CID 7109033
(2R)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-methyl-N-phenylpropanamide
CID 9433590
(2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide
CID 8902549
(2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2,5-dimethylphenyl)propanamide
CID 9275173
(2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2-methylpropyl)propanamide
CID 9275209
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9266129

Frequently Asked Questions

What is the IUPAC name of (2R)-N-methyl-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-phenylpropanamide?
The IUPAC name of (2R)-N-methyl-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-phenylpropanamide (CID 9266186) is (2R)-N-methyl-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-phenylpropanamide.
What is the SMILES notation for (2R)-N-methyl-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-phenylpropanamide?
The canonical SMILES for (2R)-N-methyl-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-phenylpropanamide is Cc1cccc(C[NH+]2CC[NH+]([C@H](C)C(=O)N(C)c3ccccc3)CC2)c1.
What is the InChIKey of (2R)-N-methyl-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-phenylpropanamide?
The InChIKey is PBGHYAQHDUAJIO-LJQANCHMSA-P. The full InChI is InChI=1S/C22H29N3O/c1-18-8-7-9-20(16-18)17-24-12-14-25(15-13-24)19(2)22(26)23(3)21-10-5-4-6-11-21/h4-11,16,19H,12-15,17H2,1-3H3/p+2/t19-/m1/s1.
What are the key properties of (2R)-N-methyl-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-phenylpropanamide?
(2R)-N-methyl-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-phenylpropanamide has a molecular weight of 353.51 g/mol, XLogP of 0.33, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-methyl-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-phenylpropanamide is sourced from PubChem (CID 9266186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).