3-(azepan-1-yl)-2-methyl-1-phenylpropan-1-one

C16H23NO — CID 2848399

IUPAC3-(azepan-1-yl)-2-methyl-1-phenylpropan-1-one
SMILESCC(CN1CCCCCC1)C(=O)c1ccccc1
InChIInChI=1S/C16H23NO/c1-14(13-17-11-7-2-3-8-12-17)16(18)15-9-5-4-6-10-15/h4-6,9-10,14H,2-3,7-8,11-13H2,1H3
InChIKeyUXMQVEHBYXVIFB-UHFFFAOYSA-N
MW245.37 g/mol
LogP3.38
Rot. Bonds4

About 3-(azepan-1-yl)-2-methyl-1-phenylpropan-1-one

3-(azepan-1-yl)-2-methyl-1-phenylpropan-1-one (PubChem CID 2848399) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is 3-(azepan-1-yl)-2-methyl-1-phenylpropan-1-one.

Molecular Properties

Compound Name3-(azepan-1-yl)-2-methyl-1-phenylpropan-1-one
PubChem CID2848399
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name3-(azepan-1-yl)-2-methyl-1-phenylpropan-1-one
SMILESCC(CN1CCCCCC1)C(=O)c1ccccc1
InChIInChI=1S/C16H23NO/c1-14(13-17-11-7-2-3-8-12-17)16(18)15-9-5-4-6-10-15/h4-6,9-10,14H,2-3,7-8,11-13H2,1H3
InChIKeyUXMQVEHBYXVIFB-UHFFFAOYSA-N
XLogP3.38
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-methyl-3-[4-[(2R)-2-methyl-3-oxo-3-phenylpropyl]piperazin-1-yl]-1-phenylpropan-1-one
CID 92774232
3-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-1-phenylpropan-1-one
CID 62613125
2-methyl-3-(4-methylpiperidin-1-yl)-1-phenylpropan-1-one
CID 3599580
3-(4-tert-butylpiperazin-1-yl)-2-methyl-1-phenylpropan-1-one
CID 62613502
(Z)-but-2-enedioic acid;(2S)-2-methyl-1-(4-methylphenyl)-3-piperidin-1-ylpropan-1-one
CID 56960042
(2R)-1-(4-ethylphenyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-one
CID 76963739
(E)-but-2-enedioic acid;1-(4-ethylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one
CID 67426641
1,2-diphenyl-3-pyrrolidin-1-ylpropan-1-one chloride
CID 53347376
1,6-diphenyl-2,5-bis(piperidin-1-ylmethyl)hexane-1,6-dione;dihydrochloride
CID 3078025
2-methyl-1-phenyl-3-(4-propylpiperidin-1-yl)propan-1-one
CID 62612164
benzyl 3-(azocan-1-yl)-2-methylpropanoate
CID 106484232
1-(2-fluorophenyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-one
CID 10037066

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-2-methyl-1-phenylpropan-1-one?
The IUPAC name of 3-(azepan-1-yl)-2-methyl-1-phenylpropan-1-one (CID 2848399) is 3-(azepan-1-yl)-2-methyl-1-phenylpropan-1-one.
What is the SMILES notation for 3-(azepan-1-yl)-2-methyl-1-phenylpropan-1-one?
The canonical SMILES for 3-(azepan-1-yl)-2-methyl-1-phenylpropan-1-one is CC(CN1CCCCCC1)C(=O)c1ccccc1.
What is the InChIKey of 3-(azepan-1-yl)-2-methyl-1-phenylpropan-1-one?
The InChIKey is UXMQVEHBYXVIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO/c1-14(13-17-11-7-2-3-8-12-17)16(18)15-9-5-4-6-10-15/h4-6,9-10,14H,2-3,7-8,11-13H2,1H3.
What are the key properties of 3-(azepan-1-yl)-2-methyl-1-phenylpropan-1-one?
3-(azepan-1-yl)-2-methyl-1-phenylpropan-1-one has a molecular weight of 245.37 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-2-methyl-1-phenylpropan-1-one is sourced from PubChem (CID 2848399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).