1-[3-(dimethylamino)azepan-1-yl]-5-phenylpentane-1,5-dione

C19H28N2O2 — CID 78087224

IUPAC1-[3-(dimethylamino)azepan-1-yl]-5-phenylpentane-1,5-dione
SMILESCN(C)C1CCCCN(C(=O)CCCC(=O)c2ccccc2)C1
InChIInChI=1S/C19H28N2O2/c1-20(2)17-11-6-7-14-21(15-17)19(23)13-8-12-18(22)16-9-4-3-5-10-16/h3-5,9-10,17H,6-8,11-15H2,1-2H3
InChIKeyYSBICKGOMLLDJZ-UHFFFAOYSA-N
MW316.44 g/mol
LogP2.98
Rot. Bonds6

About 1-[3-(dimethylamino)azepan-1-yl]-5-phenylpentane-1,5-dione

1-[3-(dimethylamino)azepan-1-yl]-5-phenylpentane-1,5-dione (PubChem CID 78087224) has the molecular formula C19H28N2O2 and a molecular weight of 316.44 g/mol. Its IUPAC name is 1-[3-(dimethylamino)azepan-1-yl]-5-phenylpentane-1,5-dione.

Molecular Properties

Compound Name1-[3-(dimethylamino)azepan-1-yl]-5-phenylpentane-1,5-dione
PubChem CID78087224
Molecular FormulaC19H28N2O2
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Name1-[3-(dimethylamino)azepan-1-yl]-5-phenylpentane-1,5-dione
SMILESCN(C)C1CCCCN(C(=O)CCCC(=O)c2ccccc2)C1
InChIInChI=1S/C19H28N2O2/c1-20(2)17-11-6-7-14-21(15-17)19(23)13-8-12-18(22)16-9-4-3-5-10-16/h3-5,9-10,17H,6-8,11-15H2,1-2H3
InChIKeyYSBICKGOMLLDJZ-UHFFFAOYSA-N
XLogP2.98
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-phenyl-5-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]pentane-1,5-dione
CID 90653809
1-[3-(dimethylamino)piperidin-1-yl]-2-(2-hydroxyphenyl)ethanone
CID 78946629
2-[3-(dimethylamino)pyrrolidin-1-yl]-1-phenylethanone
CID 63165103
1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-phenylethanone
CID 174895598
(3S)-1-[5-(4-methoxyphenyl)-5-oxopentanoyl]piperidine-3-carboxylic acid
CID 120684511
1-[(3R,4S)-4-hydroxy-1-(5-oxo-5-phenylpentanoyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134704035
1-[(3R)-3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-5-phenylpentane-1,5-dione
CID 97417180
benzoic acid;N,N-dimethylcyclohexanamine
CID 173305474
1-(4-cyclopropylidenepiperidin-1-yl)-5-phenylpentane-1,5-dione
CID 121186913
4-[cyclopropyl(methyl)amino]-1-phenylbutan-1-one
CID 43792894
N-methyl-N-(1-methylpiperidin-4-yl)-3-[1-(4-oxo-4-phenylbutanoyl)piperidin-3-yl]propanamide
CID 45168903
1-[3-(dimethylamino)pyrrolidin-1-yl]hex-5-yn-1-one
CID 87057862

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)azepan-1-yl]-5-phenylpentane-1,5-dione?
The IUPAC name of 1-[3-(dimethylamino)azepan-1-yl]-5-phenylpentane-1,5-dione (CID 78087224) is 1-[3-(dimethylamino)azepan-1-yl]-5-phenylpentane-1,5-dione.
What is the SMILES notation for 1-[3-(dimethylamino)azepan-1-yl]-5-phenylpentane-1,5-dione?
The canonical SMILES for 1-[3-(dimethylamino)azepan-1-yl]-5-phenylpentane-1,5-dione is CN(C)C1CCCCN(C(=O)CCCC(=O)c2ccccc2)C1.
What is the InChIKey of 1-[3-(dimethylamino)azepan-1-yl]-5-phenylpentane-1,5-dione?
The InChIKey is YSBICKGOMLLDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-20(2)17-11-6-7-14-21(15-17)19(23)13-8-12-18(22)16-9-4-3-5-10-16/h3-5,9-10,17H,6-8,11-15H2,1-2H3.
What are the key properties of 1-[3-(dimethylamino)azepan-1-yl]-5-phenylpentane-1,5-dione?
1-[3-(dimethylamino)azepan-1-yl]-5-phenylpentane-1,5-dione has a molecular weight of 316.44 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)azepan-1-yl]-5-phenylpentane-1,5-dione is sourced from PubChem (CID 78087224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).