2-[1-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-phenylpiperidin-1-ium-1-yl]acetamide

C23H30N3O2+ — CID 155615700

IUPAC2-[1-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-phenylpiperidin-1-ium-1-yl]acetamide
SMILESCc1cccc(C)c1NC(=O)C[N+]1(CC(N)=O)CCCC(c2ccccc2)C1
InChIInChI=1S/C23H29N3O2/c1-17-8-6-9-18(2)23(17)25-22(28)16-26(15-21(24)27)13-7-12-20(14-26)19-10-4-3-5-11-19/h3-6,8-11,20H,7,12-16H2,1-2H3,(H2-,24,25,27,28)/p+1
InChIKeyVEMKMMCRCMZDFO-UHFFFAOYSA-O
MW380.51 g/mol
LogP3.12
Rot. Bonds6

About 2-[1-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-phenylpiperidin-1-ium-1-yl]acetamide

2-[1-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-phenylpiperidin-1-ium-1-yl]acetamide (PubChem CID 155615700) 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]-3-phenylpiperidin-1-ium-1-yl]acetamide.

Molecular Properties

Compound Name2-[1-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-phenylpiperidin-1-ium-1-yl]acetamide
PubChem CID155615700
Molecular FormulaC23H30N3O2+
Molecular Weight380.51 g/mol
Exact Mass380.23
IUPAC Name2-[1-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-phenylpiperidin-1-ium-1-yl]acetamide
SMILESCc1cccc(C)c1NC(=O)C[N+]1(CC(N)=O)CCCC(c2ccccc2)C1
InChIInChI=1S/C23H29N3O2/c1-17-8-6-9-18(2)23(17)25-22(28)16-26(15-21(24)27)13-7-12-20(14-26)19-10-4-3-5-11-19/h3-6,8-11,20H,7,12-16H2,1-2H3,(H2-,24,25,27,28)/p+1
InChIKeyVEMKMMCRCMZDFO-UHFFFAOYSA-O
XLogP3.12
TPSA72.19 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 ≤ 53.12
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-ethyl-3-phenylpiperidin-1-ium-1-yl)acetamide
CID 155101169
2-(1-benzyl-3-phenylazepan-1-ium-1-yl)-N-(2,6-dimethylphenyl)acetamide
CID 155615730
2-[1-[2-(dimethylamino)-2-oxoethyl]-4-phenylazepan-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 155615652
methyl 2-[[2-[1-(2-amino-2-hydroxyethyl)-3-phenylpiperidin-1-ium-1-yl]acetyl]amino]-3-methylbenzoate
CID 155115219
2-[1-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-phenylpyrrolidin-1-ium-1-yl]-N-methylacetamide
CID 155615690
N-[1-(1-ethyl-3-phenylpiperidin-1-ium-1-yl)buta-2,3-dien-2-yl]-2,6-dimethylaniline;molecular hydrogen
CID 176531230
N-(2,6-dimethylphenyl)-2-(1-ethyl-3-phenylpiperidin-1-ium-1-yl)propanamide
CID 155615643
2-[3-(2-cyclopentylacetyl)-1-ethylpiperidin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide;yttrium
CID 159372449
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]piperidin-1-ium-3-yl] propanoate bromide
CID 155100276
1-benzyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-(2-methylpropyl)piperidin-1-ium-3-carboxamide bromide
CID 157157083
1-[2-(2,6-dimethylanilino)-2-oxoethyl]-N,N,1-triethylpiperidin-1-ium-3-carboxamide;yttrium
CID 162138502

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-phenylpiperidin-1-ium-1-yl]acetamide?
The IUPAC name of 2-[1-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-phenylpiperidin-1-ium-1-yl]acetamide (CID 155615700) is 2-[1-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-phenylpiperidin-1-ium-1-yl]acetamide.
What is the SMILES notation for 2-[1-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-phenylpiperidin-1-ium-1-yl]acetamide?
The canonical SMILES for 2-[1-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-phenylpiperidin-1-ium-1-yl]acetamide is Cc1cccc(C)c1NC(=O)C[N+]1(CC(N)=O)CCCC(c2ccccc2)C1.
What is the InChIKey of 2-[1-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-phenylpiperidin-1-ium-1-yl]acetamide?
The InChIKey is VEMKMMCRCMZDFO-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H29N3O2/c1-17-8-6-9-18(2)23(17)25-22(28)16-26(15-21(24)27)13-7-12-20(14-26)19-10-4-3-5-11-19/h3-6,8-11,20H,7,12-16H2,1-2H3,(H2-,24,25,27,28)/p+1.
What are the key properties of 2-[1-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-phenylpiperidin-1-ium-1-yl]acetamide?
2-[1-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-phenylpiperidin-1-ium-1-yl]acetamide has a molecular weight of 380.51 g/mol, XLogP of 3.12, 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]-3-phenylpiperidin-1-ium-1-yl]acetamide is sourced from PubChem (CID 155615700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).