1-[3-(4-methoxyphenyl)azepan-1-yl]-3-phenylpropan-1-one

C22H27NO2 — CID 121147024

IUPAC1-[3-(4-methoxyphenyl)azepan-1-yl]-3-phenylpropan-1-one
SMILESCOc1ccc(C2CCCCN(C(=O)CCc3ccccc3)C2)cc1
InChIInChI=1S/C22H27NO2/c1-25-21-13-11-19(12-14-21)20-9-5-6-16-23(17-20)22(24)15-10-18-7-3-2-4-8-18/h2-4,7-8,11-14,20H,5-6,9-10,15-17H2,1H3
InChIKeyCTVVQAMCWVMTTC-UHFFFAOYSA-N
MW337.46 g/mol
LogP4.42
Rot. Bonds5

About 1-[3-(4-methoxyphenyl)azepan-1-yl]-3-phenylpropan-1-one

1-[3-(4-methoxyphenyl)azepan-1-yl]-3-phenylpropan-1-one (PubChem CID 121147024) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is 1-[3-(4-methoxyphenyl)azepan-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[3-(4-methoxyphenyl)azepan-1-yl]-3-phenylpropan-1-one
PubChem CID121147024
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC Name1-[3-(4-methoxyphenyl)azepan-1-yl]-3-phenylpropan-1-one
SMILESCOc1ccc(C2CCCCN(C(=O)CCc3ccccc3)C2)cc1
InChIInChI=1S/C22H27NO2/c1-25-21-13-11-19(12-14-21)20-9-5-6-16-23(17-20)22(24)15-10-18-7-3-2-4-8-18/h2-4,7-8,11-14,20H,5-6,9-10,15-17H2,1H3
InChIKeyCTVVQAMCWVMTTC-UHFFFAOYSA-N
XLogP4.42
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-phenyl-1-(3-phenylazepan-1-yl)propan-1-one
CID 90608490
1-[(3S)-3-(4-methoxyphenyl)azepan-1-yl]-2-phenylmethoxyethanone
CID 99876857
3-chloro-1-[3-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 121146937
benzyl 3-(4-methoxyphenyl)azepane-1-carboxylate
CID 121147148
2-(2-methoxyphenyl)-1-[3-(4-methoxyphenyl)azepan-1-yl]ethanone
CID 121147128
3-(4-methoxyphenyl)-1-(3-phenoxypiperidin-1-yl)propan-1-one
CID 110605422
1-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 94457866
3-(2-aminophenyl)-1-[3-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 120610223
N-[2-[3-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]acetamide
CID 121147120
1-[(3S)-3-[6-(3-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]-3-phenylpropan-1-one
CID 95809371
cyclopropyl-[3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 73168589
cyclopropyl-[(3S)-3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 99883367

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methoxyphenyl)azepan-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[3-(4-methoxyphenyl)azepan-1-yl]-3-phenylpropan-1-one (CID 121147024) is 1-[3-(4-methoxyphenyl)azepan-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[3-(4-methoxyphenyl)azepan-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[3-(4-methoxyphenyl)azepan-1-yl]-3-phenylpropan-1-one is COc1ccc(C2CCCCN(C(=O)CCc3ccccc3)C2)cc1.
What is the InChIKey of 1-[3-(4-methoxyphenyl)azepan-1-yl]-3-phenylpropan-1-one?
The InChIKey is CTVVQAMCWVMTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO2/c1-25-21-13-11-19(12-14-21)20-9-5-6-16-23(17-20)22(24)15-10-18-7-3-2-4-8-18/h2-4,7-8,11-14,20H,5-6,9-10,15-17H2,1H3.
What are the key properties of 1-[3-(4-methoxyphenyl)azepan-1-yl]-3-phenylpropan-1-one?
1-[3-(4-methoxyphenyl)azepan-1-yl]-3-phenylpropan-1-one has a molecular weight of 337.46 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methoxyphenyl)azepan-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 121147024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).