2-(1-benzylpyrrolidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)acetamide

C22H29N2O+ — CID 155614995

IUPAC2-(1-benzylpyrrolidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)C[N+]2(Cc3ccccc3)CCCC2)c(C)c1
InChIInChI=1S/C22H28N2O/c1-17-13-18(2)22(19(3)14-17)23-21(25)16-24(11-7-8-12-24)15-20-9-5-4-6-10-20/h4-6,9-10,13-14H,7-8,11-12,15-16H2,1-3H3/p+1
InChIKeySMSUKPBCZVADPO-UHFFFAOYSA-O
MW337.49 g/mol
LogP4.36
Rot. Bonds5

About 2-(1-benzylpyrrolidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)acetamide

2-(1-benzylpyrrolidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)acetamide (PubChem CID 155614995) has the molecular formula C22H29N2O+ and a molecular weight of 337.49 g/mol. Its IUPAC name is 2-(1-benzylpyrrolidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

Compound Name2-(1-benzylpyrrolidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)acetamide
PubChem CID155614995
Molecular FormulaC22H29N2O+
Molecular Weight337.49 g/mol
Exact Mass337.23
IUPAC Name2-(1-benzylpyrrolidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)C[N+]2(Cc3ccccc3)CCCC2)c(C)c1
InChIInChI=1S/C22H28N2O/c1-17-13-18(2)22(19(3)14-17)23-21(25)16-24(11-7-8-12-24)15-20-9-5-4-6-10-20/h4-6,9-10,13-14H,7-8,11-12,15-16H2,1-3H3/p+1
InChIKeySMSUKPBCZVADPO-UHFFFAOYSA-O
XLogP4.36
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-(1-benzylazepan-1-ium-1-yl)-N-(2-methylnaphthalen-1-yl)acetamide
CID 155615075
2-(1-benzylazepan-1-ium-1-yl)-N-(2-methylphenyl)acetamide bromide
CID 159015876
2-(1-benzylazepan-1-ium-1-yl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 155615086
methyl 2-[[2-(1-benzylazepan-1-ium-1-yl)acetyl]amino]-3-methylbenzoate bromide
CID 155098868
2-(1-benzylazepan-1-ium-1-yl)-N-(2-cyano-6-methylphenyl)acetamide
CID 168813709
2-(1-benzyl-3-phenylazepan-1-ium-1-yl)-N-(2,6-dimethylphenyl)acetamide
CID 155615730
methyl 3-[[1-[2-(2,6-dimethylanilino)-2-oxoethyl]piperidin-1-ium-1-yl]methyl]benzoate
CID 155100287
1-benzyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-(2-methylpropyl)piperidin-1-ium-3-carboxamide bromide
CID 157157083
2-(1-benzylpiperidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)butanamide bromide
CID 155100270
[1-benzyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]piperidin-1-ium-3-yl] propanoate bromide
CID 155100276
methyl 2-[[2-(1-ethylazepan-1-ium-1-yl)acetyl]amino]-3,5-dimethylbenzoate
CID 157440072
1-(1-benzylpyrrolidin-1-ium-1-yl)-3-(4-hydroxy-2,6-dimethylphenyl)propan-2-one;yttrium
CID 158612693

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylpyrrolidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)acetamide?
The IUPAC name of 2-(1-benzylpyrrolidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)acetamide (CID 155614995) is 2-(1-benzylpyrrolidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)acetamide.
What is the SMILES notation for 2-(1-benzylpyrrolidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)acetamide?
The canonical SMILES for 2-(1-benzylpyrrolidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)acetamide is Cc1cc(C)c(NC(=O)C[N+]2(Cc3ccccc3)CCCC2)c(C)c1.
What is the InChIKey of 2-(1-benzylpyrrolidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)acetamide?
The InChIKey is SMSUKPBCZVADPO-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H28N2O/c1-17-13-18(2)22(19(3)14-17)23-21(25)16-24(11-7-8-12-24)15-20-9-5-4-6-10-20/h4-6,9-10,13-14H,7-8,11-12,15-16H2,1-3H3/p+1.
What are the key properties of 2-(1-benzylpyrrolidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)acetamide?
2-(1-benzylpyrrolidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 337.49 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylpyrrolidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 155614995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).