1-(4-methylazepan-1-yl)-4-(2-methylphenoxy)butan-1-one

C18H27NO2 — CID 60599847

IUPAC1-(4-methylazepan-1-yl)-4-(2-methylphenoxy)butan-1-one
SMILESCc1ccccc1OCCCC(=O)N1CCCC(C)CC1
InChIInChI=1S/C18H27NO2/c1-15-7-5-12-19(13-11-15)18(20)10-6-14-21-17-9-4-3-8-16(17)2/h3-4,8-9,15H,5-7,10-14H2,1-2H3
InChIKeyWQXNIOZRCWBSNR-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.80
Rot. Bonds5

About 1-(4-methylazepan-1-yl)-4-(2-methylphenoxy)butan-1-one

1-(4-methylazepan-1-yl)-4-(2-methylphenoxy)butan-1-one (PubChem CID 60599847) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 1-(4-methylazepan-1-yl)-4-(2-methylphenoxy)butan-1-one.

Molecular Properties

Compound Name1-(4-methylazepan-1-yl)-4-(2-methylphenoxy)butan-1-one
PubChem CID60599847
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name1-(4-methylazepan-1-yl)-4-(2-methylphenoxy)butan-1-one
SMILESCc1ccccc1OCCCC(=O)N1CCCC(C)CC1
InChIInChI=1S/C18H27NO2/c1-15-7-5-12-19(13-11-15)18(20)10-6-14-21-17-9-4-3-8-16(17)2/h3-4,8-9,15H,5-7,10-14H2,1-2H3
InChIKeyWQXNIOZRCWBSNR-UHFFFAOYSA-N
XLogP3.80
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(2-methylphenoxy)-1-piperazin-1-ylbutan-1-one;hydrochloride
CID 119403750
ethyl 4-[4-(2-methylphenoxy)butanoyl]piperazine-1-carboxylate
CID 108569168
1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(2-methylphenoxy)butan-1-one;hydrochloride
CID 119487146
1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 115746401
1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 108544019
1-(2,6-dimethylmorpholin-4-yl)-4-(2-methylphenoxy)butan-1-one
CID 127115825
1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 124590512
1-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 108547093
4-(2-methylphenoxy)-1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]butan-1-one
CID 108547065
4-(2-methylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one
CID 127115943
1-[4-[(2-methylphenoxy)methyl]piperidin-1-yl]pentan-1-one
CID 110411424
1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 55563796

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylazepan-1-yl)-4-(2-methylphenoxy)butan-1-one?
The IUPAC name of 1-(4-methylazepan-1-yl)-4-(2-methylphenoxy)butan-1-one (CID 60599847) is 1-(4-methylazepan-1-yl)-4-(2-methylphenoxy)butan-1-one.
What is the SMILES notation for 1-(4-methylazepan-1-yl)-4-(2-methylphenoxy)butan-1-one?
The canonical SMILES for 1-(4-methylazepan-1-yl)-4-(2-methylphenoxy)butan-1-one is Cc1ccccc1OCCCC(=O)N1CCCC(C)CC1.
What is the InChIKey of 1-(4-methylazepan-1-yl)-4-(2-methylphenoxy)butan-1-one?
The InChIKey is WQXNIOZRCWBSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-15-7-5-12-19(13-11-15)18(20)10-6-14-21-17-9-4-3-8-16(17)2/h3-4,8-9,15H,5-7,10-14H2,1-2H3.
What are the key properties of 1-(4-methylazepan-1-yl)-4-(2-methylphenoxy)butan-1-one?
1-(4-methylazepan-1-yl)-4-(2-methylphenoxy)butan-1-one has a molecular weight of 289.42 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylazepan-1-yl)-4-(2-methylphenoxy)butan-1-one is sourced from PubChem (CID 60599847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).