2-(azocan-1-yl)-N-[(3,4-dimethylphenyl)carbamoyl]acetamide

C18H27N3O2 — CID 9460285

IUPAC2-(azocan-1-yl)-N-[(3,4-dimethylphenyl)carbamoyl]acetamide
SMILESCc1ccc(NC(=O)NC(=O)CN2CCCCCCC2)cc1C
InChIInChI=1S/C18H27N3O2/c1-14-8-9-16(12-15(14)2)19-18(23)20-17(22)13-21-10-6-4-3-5-7-11-21/h8-9,12H,3-7,10-11,13H2,1-2H3,(H2,19,20,22,23)
InChIKeyHFHGDWNJZPQOOC-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.22
Rot. Bonds3

About 2-(azocan-1-yl)-N-[(3,4-dimethylphenyl)carbamoyl]acetamide

2-(azocan-1-yl)-N-[(3,4-dimethylphenyl)carbamoyl]acetamide (PubChem CID 9460285) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 2-(azocan-1-yl)-N-[(3,4-dimethylphenyl)carbamoyl]acetamide.

Molecular Properties

Compound Name2-(azocan-1-yl)-N-[(3,4-dimethylphenyl)carbamoyl]acetamide
PubChem CID9460285
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name2-(azocan-1-yl)-N-[(3,4-dimethylphenyl)carbamoyl]acetamide
SMILESCc1ccc(NC(=O)NC(=O)CN2CCCCCCC2)cc1C
InChIInChI=1S/C18H27N3O2/c1-14-8-9-16(12-15(14)2)19-18(23)20-17(22)13-21-10-6-4-3-5-7-11-21/h8-9,12H,3-7,10-11,13H2,1-2H3,(H2,19,20,22,23)
InChIKeyHFHGDWNJZPQOOC-UHFFFAOYSA-N
XLogP3.22
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(azepan-1-yl)-N-(3,4-dimethylphenyl)acetamide
CID 8895959
N-[(3,4-dimethylphenyl)carbamoyl]-2-[(3S)-3-methylpiperidin-1-yl]acetamide
CID 9275400
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3,4-dimethylphenyl)carbamoyl]acetamide
CID 9248267
2-(azepan-1-yl)-N-(3-chloro-4-methylphenyl)acetamide
CID 8895979
N-(3,4-dimethylphenyl)-3-piperidin-1-ylpropanamide
CID 771569
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[(3,4-dimethylphenyl)carbamoyl]acetamide;hydrochloride
CID 120773821
N-(4-bromo-3-methylphenyl)-2-pyrrolidin-1-ylacetamide
CID 8901793
N-(3,4-dimethylphenyl)-3-piperidin-1-ylpropanamide;oxalic acid
CID 171154670
N-(3,4-dimethylphenyl)-2-piperazin-1-ylacetamide;hydrochloride
CID 132965081
(3aS,6aR)-2-[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120681286
N-(3,4-dimethylphenyl)-2-(4-hydroxy-4-methylpiperidin-1-yl)acetamide
CID 80701697
2-(3-aminopiperidin-1-yl)-N-(3,4-dimethylphenyl)acetamide
CID 61298131

Frequently Asked Questions

What is the IUPAC name of 2-(azocan-1-yl)-N-[(3,4-dimethylphenyl)carbamoyl]acetamide?
The IUPAC name of 2-(azocan-1-yl)-N-[(3,4-dimethylphenyl)carbamoyl]acetamide (CID 9460285) is 2-(azocan-1-yl)-N-[(3,4-dimethylphenyl)carbamoyl]acetamide.
What is the SMILES notation for 2-(azocan-1-yl)-N-[(3,4-dimethylphenyl)carbamoyl]acetamide?
The canonical SMILES for 2-(azocan-1-yl)-N-[(3,4-dimethylphenyl)carbamoyl]acetamide is Cc1ccc(NC(=O)NC(=O)CN2CCCCCCC2)cc1C.
What is the InChIKey of 2-(azocan-1-yl)-N-[(3,4-dimethylphenyl)carbamoyl]acetamide?
The InChIKey is HFHGDWNJZPQOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-14-8-9-16(12-15(14)2)19-18(23)20-17(22)13-21-10-6-4-3-5-7-11-21/h8-9,12H,3-7,10-11,13H2,1-2H3,(H2,19,20,22,23).
What are the key properties of 2-(azocan-1-yl)-N-[(3,4-dimethylphenyl)carbamoyl]acetamide?
2-(azocan-1-yl)-N-[(3,4-dimethylphenyl)carbamoyl]acetamide has a molecular weight of 317.43 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azocan-1-yl)-N-[(3,4-dimethylphenyl)carbamoyl]acetamide is sourced from PubChem (CID 9460285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).