N-(2,4-dimethylphenyl)-2-piperazine-1,4-diium-1-ylacetamide

C14H23N3O+2 — CID 2409066

IUPACN-(2,4-dimethylphenyl)-2-piperazine-1,4-diium-1-ylacetamide
SMILESCc1ccc(NC(=O)C[NH+]2CC[NH2+]CC2)c(C)c1
InChIInChI=1S/C14H21N3O/c1-11-3-4-13(12(2)9-11)16-14(18)10-17-7-5-15-6-8-17/h3-4,9,15H,5-8,10H2,1-2H3,(H,16,18)/p+2
InChIKeyDDQUQNRXRVUASN-UHFFFAOYSA-P
MW249.36 g/mol
LogP-1.30
Rot. Bonds3

About N-(2,4-dimethylphenyl)-2-piperazine-1,4-diium-1-ylacetamide

N-(2,4-dimethylphenyl)-2-piperazine-1,4-diium-1-ylacetamide (PubChem CID 2409066) has the molecular formula C14H23N3O+2 and a molecular weight of 249.36 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-2-piperazine-1,4-diium-1-ylacetamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-2-piperazine-1,4-diium-1-ylacetamide
PubChem CID2409066
Molecular FormulaC14H23N3O+2
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC NameN-(2,4-dimethylphenyl)-2-piperazine-1,4-diium-1-ylacetamide
SMILESCc1ccc(NC(=O)C[NH+]2CC[NH2+]CC2)c(C)c1
InChIInChI=1S/C14H21N3O/c1-11-3-4-13(12(2)9-11)16-14(18)10-17-7-5-15-6-8-17/h3-4,9,15H,5-8,10H2,1-2H3,(H,16,18)/p+2
InChIKeyDDQUQNRXRVUASN-UHFFFAOYSA-P
XLogP-1.30
TPSA50.15 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 5-1.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Related Compounds

ethyl 4-[2-(2,4-dimethylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 2654232
2-(azepan-1-ium-1-yl)-N-[(2,4-dimethylphenyl)carbamoyl]acetamide
CID 8895898
2-(4-benzoylpiperazin-1-ium-1-yl)-N-(2,4-dimethylphenyl)acetamide
CID 9223547
N-(2,4-dimethylphenyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide
CID 8590909
(3R)-1-[2-(2,4-dimethylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305670
2-(azocan-1-ium-1-yl)-N-(2-chloro-4-methylphenyl)acetamide
CID 8583722
N-[(2,4-dimethylphenyl)carbamoyl]-2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide
CID 8930079
N-(4-amino-2-methylphenyl)-2-morpholin-4-ium-4-ylacetamide
CID 6969782
2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(2,4-dimethylphenyl)carbamoyl]acetamide
CID 8902512
1-[2-(2,5-dimethylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 8531065
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,4-dimethylphenyl)acetamide
CID 7435567
ethyl 1-[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931329

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-2-piperazine-1,4-diium-1-ylacetamide?
The IUPAC name of N-(2,4-dimethylphenyl)-2-piperazine-1,4-diium-1-ylacetamide (CID 2409066) is N-(2,4-dimethylphenyl)-2-piperazine-1,4-diium-1-ylacetamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-2-piperazine-1,4-diium-1-ylacetamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-2-piperazine-1,4-diium-1-ylacetamide is Cc1ccc(NC(=O)C[NH+]2CC[NH2+]CC2)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-2-piperazine-1,4-diium-1-ylacetamide?
The InChIKey is DDQUQNRXRVUASN-UHFFFAOYSA-P. The full InChI is InChI=1S/C14H21N3O/c1-11-3-4-13(12(2)9-11)16-14(18)10-17-7-5-15-6-8-17/h3-4,9,15H,5-8,10H2,1-2H3,(H,16,18)/p+2.
What are the key properties of N-(2,4-dimethylphenyl)-2-piperazine-1,4-diium-1-ylacetamide?
N-(2,4-dimethylphenyl)-2-piperazine-1,4-diium-1-ylacetamide has a molecular weight of 249.36 g/mol, XLogP of -1.30, 3 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-2-piperazine-1,4-diium-1-ylacetamide is sourced from PubChem (CID 2409066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).