2-[1-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-phenylpyrrolidin-1-ium-1-yl]-N-methylacetamide

C23H30N3O2+ — CID 155615690

IUPAC2-[1-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-phenylpyrrolidin-1-ium-1-yl]-N-methylacetamide
SMILESCNC(=O)C[N+]1(CC(=O)Nc2c(C)cccc2C)CCCC1c1ccccc1
InChIInChI=1S/C23H29N3O2/c1-17-9-7-10-18(2)23(17)25-22(28)16-26(15-21(27)24-3)14-8-13-20(26)19-11-5-4-6-12-19/h4-7,9-12,20H,8,13-16H2,1-3H3,(H-,24,25,27,28)/p+1
InChIKeyOWRUJMSFFXZXDK-UHFFFAOYSA-O
MW380.51 g/mol
LogP3.34
Rot. Bonds6

About 2-[1-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-phenylpyrrolidin-1-ium-1-yl]-N-methylacetamide

2-[1-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-phenylpyrrolidin-1-ium-1-yl]-N-methylacetamide (PubChem CID 155615690) has the molecular formula C23H30N3O2+ and a molecular weight of 380.51 g/mol. Its IUPAC name is 2-[1-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-phenylpyrrolidin-1-ium-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[1-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-phenylpyrrolidin-1-ium-1-yl]-N-methylacetamide
PubChem CID155615690
Molecular FormulaC23H30N3O2+
Molecular Weight380.51 g/mol
Exact Mass380.23
IUPAC Name2-[1-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-phenylpyrrolidin-1-ium-1-yl]-N-methylacetamide
SMILESCNC(=O)C[N+]1(CC(=O)Nc2c(C)cccc2C)CCCC1c1ccccc1
InChIInChI=1S/C23H29N3O2/c1-17-9-7-10-18(2)23(17)25-22(28)16-26(15-21(27)24-3)14-8-13-20(26)19-11-5-4-6-12-19/h4-7,9-12,20H,8,13-16H2,1-3H3,(H-,24,25,27,28)/p+1
InChIKeyOWRUJMSFFXZXDK-UHFFFAOYSA-O
XLogP3.34
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2,6-dimethylphenyl)-2-[1-(formamidomethyl)-2-phenylazepan-1-ium-1-yl]acetamide
CID 155615738
2-[1-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-phenylpiperidin-1-ium-1-yl]acetamide
CID 155615700
N-(2,6-dimethylphenyl)-2-(1-ethyl-3-phenylpiperidin-1-ium-1-yl)acetamide
CID 155101169
2-[1-[2-(dimethylamino)-2-oxoethyl]-4-phenylazepan-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 155615652
2-(1-benzyl-3-phenylazepan-1-ium-1-yl)-N-(2,6-dimethylphenyl)acetamide
CID 155615730
N-(2,6-dimethylphenyl)-2-[(2S)-2-phenylpyrrolidin-1-yl]acetamide
CID 41448251
methyl 2-[[2-[1-(2-amino-2-hydroxyethyl)-3-phenylpiperidin-1-ium-1-yl]acetyl]amino]-3-methylbenzoate
CID 155115219
N-(2,6-dimethylphenyl)-2-(1-ethyl-3-phenylpiperidin-1-ium-1-yl)propanamide
CID 155615643
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-phenylpyrazolidine-4-carboxamide
CID 74621923
[1-benzyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]piperidin-1-ium-3-yl] propanoate bromide
CID 155100276
1-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-ethyl-N,N-dimethylpiperidin-1-ium-3-carboxamide;yttrium
CID 157330294
1-benzyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-(2-methylpropyl)piperidin-1-ium-3-carboxamide bromide
CID 157157083

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-phenylpyrrolidin-1-ium-1-yl]-N-methylacetamide?
The IUPAC name of 2-[1-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-phenylpyrrolidin-1-ium-1-yl]-N-methylacetamide (CID 155615690) is 2-[1-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-phenylpyrrolidin-1-ium-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-[1-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-phenylpyrrolidin-1-ium-1-yl]-N-methylacetamide?
The canonical SMILES for 2-[1-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-phenylpyrrolidin-1-ium-1-yl]-N-methylacetamide is CNC(=O)C[N+]1(CC(=O)Nc2c(C)cccc2C)CCCC1c1ccccc1.
What is the InChIKey of 2-[1-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-phenylpyrrolidin-1-ium-1-yl]-N-methylacetamide?
The InChIKey is OWRUJMSFFXZXDK-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H29N3O2/c1-17-9-7-10-18(2)23(17)25-22(28)16-26(15-21(27)24-3)14-8-13-20(26)19-11-5-4-6-12-19/h4-7,9-12,20H,8,13-16H2,1-3H3,(H-,24,25,27,28)/p+1.
What are the key properties of 2-[1-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-phenylpyrrolidin-1-ium-1-yl]-N-methylacetamide?
2-[1-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-phenylpyrrolidin-1-ium-1-yl]-N-methylacetamide has a molecular weight of 380.51 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-phenylpyrrolidin-1-ium-1-yl]-N-methylacetamide is sourced from PubChem (CID 155615690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).