1-(3,5-dimethylazepan-1-yl)-2-methyl-2-propylhexan-1-one

C18H35NO — CID 167290572

IUPAC1-(3,5-dimethylazepan-1-yl)-2-methyl-2-propylhexan-1-one
SMILESCCCCC(C)(CCC)C(=O)N1CCC(C)CC(C)C1
InChIInChI=1S/C18H35NO/c1-6-8-11-18(5,10-7-2)17(20)19-12-9-15(3)13-16(4)14-19/h15-16H,6-14H2,1-5H3
InChIKeySRNDWUJOCRELIQ-UHFFFAOYSA-N
MW281.48 g/mol
LogP4.88
Rot. Bonds6

About 1-(3,5-dimethylazepan-1-yl)-2-methyl-2-propylhexan-1-one

1-(3,5-dimethylazepan-1-yl)-2-methyl-2-propylhexan-1-one (PubChem CID 167290572) has the molecular formula C18H35NO and a molecular weight of 281.48 g/mol. Its IUPAC name is 1-(3,5-dimethylazepan-1-yl)-2-methyl-2-propylhexan-1-one.

Molecular Properties

Compound Name1-(3,5-dimethylazepan-1-yl)-2-methyl-2-propylhexan-1-one
PubChem CID167290572
Molecular FormulaC18H35NO
Molecular Weight281.48 g/mol
Exact Mass281.27
IUPAC Name1-(3,5-dimethylazepan-1-yl)-2-methyl-2-propylhexan-1-one
SMILESCCCCC(C)(CCC)C(=O)N1CCC(C)CC(C)C1
InChIInChI=1S/C18H35NO/c1-6-8-11-18(5,10-7-2)17(20)19-12-9-15(3)13-16(4)14-19/h15-16H,6-14H2,1-5H3
InChIKeySRNDWUJOCRELIQ-UHFFFAOYSA-N
XLogP4.88
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.48
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(azetidin-1-yl)-2-methyl-2-propylhexan-1-one
CID 126553482
1-(3-methylpyrrolidin-1-yl)pentan-1-one
CID 68735226
N'-hydroxy-2-(3-methylpyrrolidine-1-carbonyl)-2-propylpentanimidamide
CID 76924945
2,2-difluoro-1-(3-methylpyrrolidin-1-yl)propan-1-one
CID 130667579
2-amino-2-methyl-1-(3-methylpiperidin-1-yl)pentan-1-one;hydrochloride
CID 119671353
ethane;2-fluoro-2-methyl-1-(3-methylpyrrolidin-1-yl)propan-1-one
CID 177053865
2-(3,5-dimethylpiperidin-1-yl)-2-methylpentanoic acid
CID 114988447
1-[4-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 27262291
1-(2-amino-2-methylpentanoyl)-4-methylpiperidine-2-carboxylic acid
CID 114424749
N-(2-hydroxy-2-methylpentyl)-4-methylpiperidine-1-carboxamide
CID 106290239
2-amino-2-methyl-1-(3-propylpyrrolidin-1-yl)pentan-1-one
CID 115739383
(2R)-2-amino-1-(3,5-dimethylazepan-1-yl)propan-1-one
CID 130747616

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylazepan-1-yl)-2-methyl-2-propylhexan-1-one?
The IUPAC name of 1-(3,5-dimethylazepan-1-yl)-2-methyl-2-propylhexan-1-one (CID 167290572) is 1-(3,5-dimethylazepan-1-yl)-2-methyl-2-propylhexan-1-one.
What is the SMILES notation for 1-(3,5-dimethylazepan-1-yl)-2-methyl-2-propylhexan-1-one?
The canonical SMILES for 1-(3,5-dimethylazepan-1-yl)-2-methyl-2-propylhexan-1-one is CCCCC(C)(CCC)C(=O)N1CCC(C)CC(C)C1.
What is the InChIKey of 1-(3,5-dimethylazepan-1-yl)-2-methyl-2-propylhexan-1-one?
The InChIKey is SRNDWUJOCRELIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35NO/c1-6-8-11-18(5,10-7-2)17(20)19-12-9-15(3)13-16(4)14-19/h15-16H,6-14H2,1-5H3.
What are the key properties of 1-(3,5-dimethylazepan-1-yl)-2-methyl-2-propylhexan-1-one?
1-(3,5-dimethylazepan-1-yl)-2-methyl-2-propylhexan-1-one has a molecular weight of 281.48 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylazepan-1-yl)-2-methyl-2-propylhexan-1-one is sourced from PubChem (CID 167290572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).