N-(2,6-dimethylphenyl)-2-[1-(formamidomethyl)-2-phenylazepan-1-ium-1-yl]acetamide

C24H32N3O2+ — CID 155615738

IUPACN-(2,6-dimethylphenyl)-2-[1-(formamidomethyl)-2-phenylazepan-1-ium-1-yl]acetamide
SMILESCc1cccc(C)c1NC(=O)C[N+]1(CNC=O)CCCCCC1c1ccccc1
InChIInChI=1S/C24H31N3O2/c1-19-10-9-11-20(2)24(19)26-23(29)16-27(17-25-18-28)15-8-4-7-14-22(27)21-12-5-3-6-13-21/h3,5-6,9-13,18,22H,4,7-8,14-17H2,1-2H3,(H-,25,26,28,29)/p+1
InChIKeyAABUOOCFIFTCIU-UHFFFAOYSA-O
MW394.54 g/mol
LogP4.08
Rot. Bonds7

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

N-(2,6-dimethylphenyl)-2-[1-(formamidomethyl)-2-phenylazepan-1-ium-1-yl]acetamide (PubChem CID 155615738) has the molecular formula C24H32N3O2+ and a molecular weight of 394.54 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[1-(formamidomethyl)-2-phenylazepan-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[1-(formamidomethyl)-2-phenylazepan-1-ium-1-yl]acetamide
PubChem CID155615738
Molecular FormulaC24H32N3O2+
Molecular Weight394.54 g/mol
Exact Mass394.25
IUPAC NameN-(2,6-dimethylphenyl)-2-[1-(formamidomethyl)-2-phenylazepan-1-ium-1-yl]acetamide
SMILESCc1cccc(C)c1NC(=O)C[N+]1(CNC=O)CCCCCC1c1ccccc1
InChIInChI=1S/C24H31N3O2/c1-19-10-9-11-20(2)24(19)26-23(29)16-27(17-25-18-28)15-8-4-7-14-22(27)21-12-5-3-6-13-21/h3,5-6,9-13,18,22H,4,7-8,14-17H2,1-2H3,(H-,25,26,28,29)/p+1
InChIKeyAABUOOCFIFTCIU-UHFFFAOYSA-O
XLogP4.08
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-phenylpyrrolidin-1-ium-1-yl]-N-methylacetamide
CID 155615690
2-(1-benzyl-3-phenylazepan-1-ium-1-yl)-N-(2,6-dimethylphenyl)acetamide
CID 155615730
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
N-(2,6-dimethylphenyl)-2-[(2S)-2-phenylpyrrolidin-1-yl]acetamide
CID 41448251
2-[1-[2-(dimethylamino)-2-oxoethyl]-4-phenylazepan-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 155615652
cyclooctyl-[2-(2,6-dimethylanilino)-2-oxoethyl]azanium
CID 9265308
2-(1-benzylazepan-1-ium-1-yl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 155615086
cycloheptyl-bis[2-(2,6-dimethylanilino)-2-oxoethyl]azanium
CID 2394747
methyl 2-[(1S,2S)-2-[(2,6-dimethylphenyl)carbamoyl]-1-methylpiperidin-1-ium-1-yl]acetate
CID 171053660
N-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]cyclohexanecarboxamide
CID 17424471
[(2S)-2-[(2,6-dimethylphenyl)carbamoyl]-1-propylpiperidin-1-ium-1-yl]methyl butanoate
CID 156733770

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[1-(formamidomethyl)-2-phenylazepan-1-ium-1-yl]acetamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[1-(formamidomethyl)-2-phenylazepan-1-ium-1-yl]acetamide (CID 155615738) is N-(2,6-dimethylphenyl)-2-[1-(formamidomethyl)-2-phenylazepan-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[1-(formamidomethyl)-2-phenylazepan-1-ium-1-yl]acetamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[1-(formamidomethyl)-2-phenylazepan-1-ium-1-yl]acetamide is Cc1cccc(C)c1NC(=O)C[N+]1(CNC=O)CCCCCC1c1ccccc1.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[1-(formamidomethyl)-2-phenylazepan-1-ium-1-yl]acetamide?
The InChIKey is AABUOOCFIFTCIU-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H31N3O2/c1-19-10-9-11-20(2)24(19)26-23(29)16-27(17-25-18-28)15-8-4-7-14-22(27)21-12-5-3-6-13-21/h3,5-6,9-13,18,22H,4,7-8,14-17H2,1-2H3,(H-,25,26,28,29)/p+1.
What are the key properties of N-(2,6-dimethylphenyl)-2-[1-(formamidomethyl)-2-phenylazepan-1-ium-1-yl]acetamide?
N-(2,6-dimethylphenyl)-2-[1-(formamidomethyl)-2-phenylazepan-1-ium-1-yl]acetamide has a molecular weight of 394.54 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[1-(formamidomethyl)-2-phenylazepan-1-ium-1-yl]acetamide is sourced from PubChem (CID 155615738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).