1-[1-[3-(dimethylamino)propyl]azepan-2-yl]propan-2-one

C14H28N2O — CID 114525397

IUPAC1-[1-[3-(dimethylamino)propyl]azepan-2-yl]propan-2-one
SMILESCC(=O)CC1CCCCCN1CCCN(C)C
InChIInChI=1S/C14H28N2O/c1-13(17)12-14-8-5-4-6-10-16(14)11-7-9-15(2)3/h14H,4-12H2,1-3H3
InChIKeyVJFCCMQFYLPDCD-UHFFFAOYSA-N
MW240.39 g/mol
LogP2.16
Rot. Bonds6

About 1-[1-[3-(dimethylamino)propyl]azepan-2-yl]propan-2-one

1-[1-[3-(dimethylamino)propyl]azepan-2-yl]propan-2-one (PubChem CID 114525397) has the molecular formula C14H28N2O and a molecular weight of 240.39 g/mol. Its IUPAC name is 1-[1-[3-(dimethylamino)propyl]azepan-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[1-[3-(dimethylamino)propyl]azepan-2-yl]propan-2-one
PubChem CID114525397
Molecular FormulaC14H28N2O
Molecular Weight240.39 g/mol
Exact Mass240.22
IUPAC Name1-[1-[3-(dimethylamino)propyl]azepan-2-yl]propan-2-one
SMILESCC(=O)CC1CCCCCN1CCCN(C)C
InChIInChI=1S/C14H28N2O/c1-13(17)12-14-8-5-4-6-10-16(14)11-7-9-15(2)3/h14H,4-12H2,1-3H3
InChIKeyVJFCCMQFYLPDCD-UHFFFAOYSA-N
XLogP2.16
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-octylpiperidin-2-yl)propan-2-one
CID 79537819
1-[1-(2-fluoroethyl)piperidin-2-yl]propan-2-one
CID 80695193
1-[1-[3-(2-methoxyethoxy)propyl]piperidin-2-yl]propan-2-one
CID 103409848
methyl 4-[2-(2-oxopropyl)piperidin-1-yl]butanoate
CID 79538399
ethyl 6-[2-(2-oxopropyl)azepan-1-yl]hexanoate
CID 79540569
1-[1-(2-morpholin-4-ylethyl)azepan-2-yl]propan-2-one
CID 79560854
1-[1-[2-(diethylamino)ethyl]pyrrolidin-2-yl]propan-2-one
CID 79546576
1-[1-[2-(2-methoxyethoxy)ethyl]azepan-2-yl]propan-2-one
CID 79560356
1-[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-2-yl]propan-2-one
CID 79537541
1-[1-(3-imidazol-1-ylpropyl)azepan-2-yl]propan-2-one
CID 79559937
1-(1-prop-2-ynylazepan-2-yl)propan-2-one
CID 79560607
1-[1-(2-morpholin-4-ylethyl)piperidin-2-yl]propan-2-one
CID 79539535

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(dimethylamino)propyl]azepan-2-yl]propan-2-one?
The IUPAC name of 1-[1-[3-(dimethylamino)propyl]azepan-2-yl]propan-2-one (CID 114525397) is 1-[1-[3-(dimethylamino)propyl]azepan-2-yl]propan-2-one.
What is the SMILES notation for 1-[1-[3-(dimethylamino)propyl]azepan-2-yl]propan-2-one?
The canonical SMILES for 1-[1-[3-(dimethylamino)propyl]azepan-2-yl]propan-2-one is CC(=O)CC1CCCCCN1CCCN(C)C.
What is the InChIKey of 1-[1-[3-(dimethylamino)propyl]azepan-2-yl]propan-2-one?
The InChIKey is VJFCCMQFYLPDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O/c1-13(17)12-14-8-5-4-6-10-16(14)11-7-9-15(2)3/h14H,4-12H2,1-3H3.
What are the key properties of 1-[1-[3-(dimethylamino)propyl]azepan-2-yl]propan-2-one?
1-[1-[3-(dimethylamino)propyl]azepan-2-yl]propan-2-one has a molecular weight of 240.39 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(dimethylamino)propyl]azepan-2-yl]propan-2-one is sourced from PubChem (CID 114525397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).