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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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).