2-(azepan-1-ium-1-yl)-N-[(2,4-dimethylphenyl)carbamoyl]acetamide

C17H26N3O2+ — CID 8895898

IUPAC2-(azepan-1-ium-1-yl)-N-[(2,4-dimethylphenyl)carbamoyl]acetamide
SMILESCc1ccc(NC(=O)NC(=O)C[NH+]2CCCCCC2)c(C)c1
InChIInChI=1S/C17H25N3O2/c1-13-7-8-15(14(2)11-13)18-17(22)19-16(21)12-20-9-5-3-4-6-10-20/h7-8,11H,3-6,9-10,12H2,1-2H3,(H2,18,19,21,22)/p+1
InChIKeyVYWFRZKUTWEXGK-UHFFFAOYSA-O
MW304.41 g/mol
LogP1.41
Rot. Bonds3

About 2-(azepan-1-ium-1-yl)-N-[(2,4-dimethylphenyl)carbamoyl]acetamide

2-(azepan-1-ium-1-yl)-N-[(2,4-dimethylphenyl)carbamoyl]acetamide (PubChem CID 8895898) has the molecular formula C17H26N3O2+ and a molecular weight of 304.41 g/mol. Its IUPAC name is 2-(azepan-1-ium-1-yl)-N-[(2,4-dimethylphenyl)carbamoyl]acetamide.

Molecular Properties

Compound Name2-(azepan-1-ium-1-yl)-N-[(2,4-dimethylphenyl)carbamoyl]acetamide
PubChem CID8895898
Molecular FormulaC17H26N3O2+
Molecular Weight304.41 g/mol
Exact Mass304.20
IUPAC Name2-(azepan-1-ium-1-yl)-N-[(2,4-dimethylphenyl)carbamoyl]acetamide
SMILESCc1ccc(NC(=O)NC(=O)C[NH+]2CCCCCC2)c(C)c1
InChIInChI=1S/C17H25N3O2/c1-13-7-8-15(14(2)11-13)18-17(22)19-16(21)12-20-9-5-3-4-6-10-20/h7-8,11H,3-6,9-10,12H2,1-2H3,(H2,18,19,21,22)/p+1
InChIKeyVYWFRZKUTWEXGK-UHFFFAOYSA-O
XLogP1.41
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(2,4-dimethylphenyl)carbamoyl]acetamide
CID 8902512
N-[(2,4-dimethylphenyl)carbamoyl]-2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide
CID 8930079
ethyl 1-[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931329
2-(azocan-1-ium-1-yl)-N-(2-chloro-4-methylphenyl)acetamide
CID 8583722
N-(2,4-dimethylphenyl)-2-piperazine-1,4-diium-1-ylacetamide
CID 2409066
2-[[2-(azocan-1-ium-1-yl)acetyl]amino]-N-(4-bromo-2-methylphenyl)acetamide
CID 8583622
2-[[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]-methylamino]propanoic acid
CID 119913405
ethyl 4-[2-(2,4-dimethylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 2654232
(3R)-1-[2-(2,4-dimethylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305670
2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide
CID 8856133
[2-(dimethylamino)-2-oxoethyl]-[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]-methylazanium
CID 8717805
1-cyclohexyl-3-[(2,4-dimethylphenyl)carbamoyl]-1-methylsulfonylurea
CID 23800118

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-ium-1-yl)-N-[(2,4-dimethylphenyl)carbamoyl]acetamide?
The IUPAC name of 2-(azepan-1-ium-1-yl)-N-[(2,4-dimethylphenyl)carbamoyl]acetamide (CID 8895898) is 2-(azepan-1-ium-1-yl)-N-[(2,4-dimethylphenyl)carbamoyl]acetamide.
What is the SMILES notation for 2-(azepan-1-ium-1-yl)-N-[(2,4-dimethylphenyl)carbamoyl]acetamide?
The canonical SMILES for 2-(azepan-1-ium-1-yl)-N-[(2,4-dimethylphenyl)carbamoyl]acetamide is Cc1ccc(NC(=O)NC(=O)C[NH+]2CCCCCC2)c(C)c1.
What is the InChIKey of 2-(azepan-1-ium-1-yl)-N-[(2,4-dimethylphenyl)carbamoyl]acetamide?
The InChIKey is VYWFRZKUTWEXGK-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H25N3O2/c1-13-7-8-15(14(2)11-13)18-17(22)19-16(21)12-20-9-5-3-4-6-10-20/h7-8,11H,3-6,9-10,12H2,1-2H3,(H2,18,19,21,22)/p+1.
What are the key properties of 2-(azepan-1-ium-1-yl)-N-[(2,4-dimethylphenyl)carbamoyl]acetamide?
2-(azepan-1-ium-1-yl)-N-[(2,4-dimethylphenyl)carbamoyl]acetamide has a molecular weight of 304.41 g/mol, XLogP of 1.41, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-ium-1-yl)-N-[(2,4-dimethylphenyl)carbamoyl]acetamide is sourced from PubChem (CID 8895898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).