(2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2,5-dimethylphenyl)propanamide

C22H31N3O+2 — CID 9275173

IUPAC(2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2,5-dimethylphenyl)propanamide
SMILESCc1ccc(C)c(NC(=O)[C@H](C)[NH+]2CC[NH+](Cc3ccccc3)CC2)c1
InChIInChI=1S/C22H29N3O/c1-17-9-10-18(2)21(15-17)23-22(26)19(3)25-13-11-24(12-14-25)16-20-7-5-4-6-8-20/h4-10,15,19H,11-14,16H2,1-3H3,(H,23,26)/p+2/t19-/m0/s1
InChIKeyFLOKLIVXBOUOFV-IBGZPJMESA-P
MW353.51 g/mol
LogP0.61
Rot. Bonds5

About (2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2,5-dimethylphenyl)propanamide

(2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2,5-dimethylphenyl)propanamide (PubChem CID 9275173) has the molecular formula C22H31N3O+2 and a molecular weight of 353.51 g/mol. Its IUPAC name is (2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2,5-dimethylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2,5-dimethylphenyl)propanamide
PubChem CID9275173
Molecular FormulaC22H31N3O+2
Molecular Weight353.51 g/mol
Exact Mass353.25
IUPAC Name(2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2,5-dimethylphenyl)propanamide
SMILESCc1ccc(C)c(NC(=O)[C@H](C)[NH+]2CC[NH+](Cc3ccccc3)CC2)c1
InChIInChI=1S/C22H29N3O/c1-17-9-10-18(2)21(15-17)23-22(26)19(3)25-13-11-24(12-14-25)16-20-7-5-4-6-8-20/h4-10,15,19H,11-14,16H2,1-3H3,(H,23,26)/p+2/t19-/m0/s1
InChIKeyFLOKLIVXBOUOFV-IBGZPJMESA-P
XLogP0.61
TPSA37.98 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Related Compounds

(2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2-methoxy-5-methylphenyl)propanamide
CID 9275219
(2S)-N-(2,5-dimethylphenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide
CID 9459572
(2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide
CID 9275287
(2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2-methylpropyl)propanamide
CID 9275209
(2S)-N-(2,5-dimethylphenyl)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanamide
CID 9431677
(2R)-N-(2,5-dimethylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide
CID 9248280
(2R)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R)-1-phenylethyl]propanamide
CID 9396131
1-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide
CID 9443498
(2R)-N-(4-fluorophenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9266234
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9266129
(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-methoxy-5-methylphenyl)propanamide
CID 9444442
(2R)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 9258411

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2,5-dimethylphenyl)propanamide?
The IUPAC name of (2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2,5-dimethylphenyl)propanamide (CID 9275173) is (2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2,5-dimethylphenyl)propanamide.
What is the SMILES notation for (2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2,5-dimethylphenyl)propanamide?
The canonical SMILES for (2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2,5-dimethylphenyl)propanamide is Cc1ccc(C)c(NC(=O)[C@H](C)[NH+]2CC[NH+](Cc3ccccc3)CC2)c1.
What is the InChIKey of (2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2,5-dimethylphenyl)propanamide?
The InChIKey is FLOKLIVXBOUOFV-IBGZPJMESA-P. The full InChI is InChI=1S/C22H29N3O/c1-17-9-10-18(2)21(15-17)23-22(26)19(3)25-13-11-24(12-14-25)16-20-7-5-4-6-8-20/h4-10,15,19H,11-14,16H2,1-3H3,(H,23,26)/p+2/t19-/m0/s1.
What are the key properties of (2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2,5-dimethylphenyl)propanamide?
(2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2,5-dimethylphenyl)propanamide has a molecular weight of 353.51 g/mol, XLogP of 0.61, 5 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2,5-dimethylphenyl)propanamide is sourced from PubChem (CID 9275173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).