1-(4-hydroxy-4-methylazepan-1-yl)-3-(4-methylphenyl)propan-1-one

C17H25NO2 — CID 107406662

IUPAC1-(4-hydroxy-4-methylazepan-1-yl)-3-(4-methylphenyl)propan-1-one
SMILESCc1ccc(CCC(=O)N2CCCC(C)(O)CC2)cc1
InChIInChI=1S/C17H25NO2/c1-14-4-6-15(7-5-14)8-9-16(19)18-12-3-10-17(2,20)11-13-18/h4-7,20H,3,8-13H2,1-2H3
InChIKeyANTMSAOTPAMEEK-UHFFFAOYSA-N
MW275.39 g/mol
LogP2.69
Rot. Bonds3

About 1-(4-hydroxy-4-methylazepan-1-yl)-3-(4-methylphenyl)propan-1-one

1-(4-hydroxy-4-methylazepan-1-yl)-3-(4-methylphenyl)propan-1-one (PubChem CID 107406662) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 1-(4-hydroxy-4-methylazepan-1-yl)-3-(4-methylphenyl)propan-1-one.

Molecular Properties

Compound Name1-(4-hydroxy-4-methylazepan-1-yl)-3-(4-methylphenyl)propan-1-one
PubChem CID107406662
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name1-(4-hydroxy-4-methylazepan-1-yl)-3-(4-methylphenyl)propan-1-one
SMILESCc1ccc(CCC(=O)N2CCCC(C)(O)CC2)cc1
InChIInChI=1S/C17H25NO2/c1-14-4-6-15(7-5-14)8-9-16(19)18-12-3-10-17(2,20)11-13-18/h4-7,20H,3,8-13H2,1-2H3
InChIKeyANTMSAOTPAMEEK-UHFFFAOYSA-N
XLogP2.69
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-methylphenyl)-1-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 108536889
1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 56892056
1-(4-hydroxy-4-methylazepan-1-yl)-2-(4-methylphenyl)sulfanylethanone
CID 107406374
3-(2-aminophenyl)-1-(4-hydroxy-4-methylazepan-1-yl)propan-1-one
CID 107404224
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 120807583
1-[4-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 91778733
1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one
CID 108547860
1-(4-methylphenyl)-4-[4-[3-(4-methylphenyl)propanoyl]-1,4-diazepan-1-yl]butane-1,4-dione
CID 108546073
1-(4-hydroxy-4-methylpiperidin-1-yl)-3-(4-methylphenoxy)propan-1-one
CID 80707475
3-amino-1-[3-(4-methylphenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 107323346
1-[4-(4-methylbenzoyl)piperazin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 39571083
1-[4-(methylamino)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one;hydrochloride
CID 119559786

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-4-methylazepan-1-yl)-3-(4-methylphenyl)propan-1-one?
The IUPAC name of 1-(4-hydroxy-4-methylazepan-1-yl)-3-(4-methylphenyl)propan-1-one (CID 107406662) is 1-(4-hydroxy-4-methylazepan-1-yl)-3-(4-methylphenyl)propan-1-one.
What is the SMILES notation for 1-(4-hydroxy-4-methylazepan-1-yl)-3-(4-methylphenyl)propan-1-one?
The canonical SMILES for 1-(4-hydroxy-4-methylazepan-1-yl)-3-(4-methylphenyl)propan-1-one is Cc1ccc(CCC(=O)N2CCCC(C)(O)CC2)cc1.
What is the InChIKey of 1-(4-hydroxy-4-methylazepan-1-yl)-3-(4-methylphenyl)propan-1-one?
The InChIKey is ANTMSAOTPAMEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-14-4-6-15(7-5-14)8-9-16(19)18-12-3-10-17(2,20)11-13-18/h4-7,20H,3,8-13H2,1-2H3.
What are the key properties of 1-(4-hydroxy-4-methylazepan-1-yl)-3-(4-methylphenyl)propan-1-one?
1-(4-hydroxy-4-methylazepan-1-yl)-3-(4-methylphenyl)propan-1-one has a molecular weight of 275.39 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-4-methylazepan-1-yl)-3-(4-methylphenyl)propan-1-one is sourced from PubChem (CID 107406662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).