2-[1-[2-(dimethylamino)-2-oxoethyl]-4-phenylazepan-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide

C26H36N3O2+ — CID 155615652

IUPAC2-[1-[2-(dimethylamino)-2-oxoethyl]-4-phenylazepan-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)C[N+]1(CC(=O)N(C)C)CCCC(c2ccccc2)CC1
InChIInChI=1S/C26H35N3O2/c1-20-10-8-11-21(2)26(20)27-24(30)18-29(19-25(31)28(3)4)16-9-14-23(15-17-29)22-12-6-5-7-13-22/h5-8,10-13,23H,9,14-19H2,1-4H3/p+1
InChIKeyPGNQYOUUENPNIE-UHFFFAOYSA-O
MW422.59 g/mol
LogP4.11
Rot. Bonds6

About 2-[1-[2-(dimethylamino)-2-oxoethyl]-4-phenylazepan-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide

2-[1-[2-(dimethylamino)-2-oxoethyl]-4-phenylazepan-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide (PubChem CID 155615652) has the molecular formula C26H36N3O2+ and a molecular weight of 422.59 g/mol. Its IUPAC name is 2-[1-[2-(dimethylamino)-2-oxoethyl]-4-phenylazepan-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[1-[2-(dimethylamino)-2-oxoethyl]-4-phenylazepan-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide
PubChem CID155615652
Molecular FormulaC26H36N3O2+
Molecular Weight422.59 g/mol
Exact Mass422.28
IUPAC Name2-[1-[2-(dimethylamino)-2-oxoethyl]-4-phenylazepan-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)C[N+]1(CC(=O)N(C)C)CCCC(c2ccccc2)CC1
InChIInChI=1S/C26H35N3O2/c1-20-10-8-11-21(2)26(20)27-24(30)18-29(19-25(31)28(3)4)16-9-14-23(15-17-29)22-12-6-5-7-13-22/h5-8,10-13,23H,9,14-19H2,1-4H3/p+1
InChIKeyPGNQYOUUENPNIE-UHFFFAOYSA-O
XLogP4.11
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.59
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[1-[2-(dimethylamino)-2-oxoethyl]-4-phenylazepan-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,6-dimethylphenyl)-2-(1-ethyl-3-phenylpiperidin-1-ium-1-yl)acetamide
CID 155101169
2-[1-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-phenylpiperidin-1-ium-1-yl]acetamide
CID 155615700
2-(1-benzyl-3-phenylazepan-1-ium-1-yl)-N-(2,6-dimethylphenyl)acetamide
CID 155615730
methyl 2-[[2-[1-(2-amino-2-hydroxyethyl)-3-phenylpiperidin-1-ium-1-yl]acetyl]amino]-3-methylbenzoate
CID 155115219
1-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-ethyl-N,N-dimethylpiperidin-1-ium-3-carboxamide;yttrium
CID 157330294
2-[1-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-phenylpyrrolidin-1-ium-1-yl]-N-methylacetamide
CID 155615690
N-(2,6-dimethylphenyl)-2-(1-ethyl-4-pyridin-2-ylpiperidin-1-ium-1-yl)acetamide
CID 155615737
N-(2,6-dimethylphenyl)-2-(1-ethyl-3-phenylpiperidin-1-ium-1-yl)propanamide
CID 155615643
1-[2-(2,6-dimethylanilino)-2-oxoethyl]-N,N,1-triethylpiperidin-1-ium-3-carboxamide;yttrium
CID 162138502
N-[1-(1-ethyl-3-phenylpiperidin-1-ium-1-yl)buta-2,3-dien-2-yl]-2,6-dimethylaniline;molecular hydrogen
CID 176531230
[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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(dimethylamino)-2-oxoethyl]-4-phenylazepan-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide?
The IUPAC name of 2-[1-[2-(dimethylamino)-2-oxoethyl]-4-phenylazepan-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide (CID 155615652) is 2-[1-[2-(dimethylamino)-2-oxoethyl]-4-phenylazepan-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[1-[2-(dimethylamino)-2-oxoethyl]-4-phenylazepan-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide?
The canonical SMILES for 2-[1-[2-(dimethylamino)-2-oxoethyl]-4-phenylazepan-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide is Cc1cccc(C)c1NC(=O)C[N+]1(CC(=O)N(C)C)CCCC(c2ccccc2)CC1.
What is the InChIKey of 2-[1-[2-(dimethylamino)-2-oxoethyl]-4-phenylazepan-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide?
The InChIKey is PGNQYOUUENPNIE-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H35N3O2/c1-20-10-8-11-21(2)26(20)27-24(30)18-29(19-25(31)28(3)4)16-9-14-23(15-17-29)22-12-6-5-7-13-22/h5-8,10-13,23H,9,14-19H2,1-4H3/p+1.
What are the key properties of 2-[1-[2-(dimethylamino)-2-oxoethyl]-4-phenylazepan-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide?
2-[1-[2-(dimethylamino)-2-oxoethyl]-4-phenylazepan-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide has a molecular weight of 422.59 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(dimethylamino)-2-oxoethyl]-4-phenylazepan-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 155615652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).