[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[2-[(4-methylphenyl)methyl]phenyl]methanone

C22H27NO3 — CID 90648190

IUPAC[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[2-[(4-methylphenyl)methyl]phenyl]methanone
SMILESCc1ccc(Cc2ccccc2C(=O)N2CCCC(O)(CO)CC2)cc1
InChIInChI=1S/C22H27NO3/c1-17-7-9-18(10-8-17)15-19-5-2-3-6-20(19)21(25)23-13-4-11-22(26,16-24)12-14-23/h2-3,5-10,24,26H,4,11-16H2,1H3
InChIKeyLZTFBODBDIPTQZ-UHFFFAOYSA-N
MW353.46 g/mol
LogP2.94
Rot. Bonds4

About [4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[2-[(4-methylphenyl)methyl]phenyl]methanone

[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[2-[(4-methylphenyl)methyl]phenyl]methanone (PubChem CID 90648190) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is [4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[2-[(4-methylphenyl)methyl]phenyl]methanone.

Molecular Properties

Compound Name[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[2-[(4-methylphenyl)methyl]phenyl]methanone
PubChem CID90648190
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[2-[(4-methylphenyl)methyl]phenyl]methanone
SMILESCc1ccc(Cc2ccccc2C(=O)N2CCCC(O)(CO)CC2)cc1
InChIInChI=1S/C22H27NO3/c1-17-7-9-18(10-8-17)15-19-5-2-3-6-20(19)21(25)23-13-4-11-22(26,16-24)12-14-23/h2-3,5-10,24,26H,4,11-16H2,1H3
InChIKeyLZTFBODBDIPTQZ-UHFFFAOYSA-N
XLogP2.94
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[2-[(4-methylphenyl)methyl]phenyl]methanone with MolForge

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Related Compounds

azocan-1-yl-(2-benzylphenyl)methanone
CID 112793165
1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(4-phenylphenyl)ethanone
CID 77085636
[2-[(4-methylphenyl)methyl]phenyl]-(3-piperidin-1-ylazetidin-1-yl)methanone
CID 91779287
[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-(2-methylphenyl)methanone
CID 155991711
[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-[2-[(4-methylphenyl)methyl]phenyl]methanone
CID 70762380
(4-chloro-2-methylphenyl)-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone
CID 95707286
1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 56892056
[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[4-(4-propylphenyl)phenyl]methanone
CID 56891115
(2-benzyl-1,3-thiazol-4-yl)-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone
CID 95712781
2-(2-fluorophenyl)-1-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]ethanone
CID 95715359
1-[2-[(4-methylphenyl)methyl]benzoyl]-9-propyl-1,9-diazaspiro[4.5]decan-10-one
CID 162631168
[4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-(2-phenoxyphenyl)methanone
CID 70737813

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[2-[(4-methylphenyl)methyl]phenyl]methanone?
The IUPAC name of [4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[2-[(4-methylphenyl)methyl]phenyl]methanone (CID 90648190) is [4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[2-[(4-methylphenyl)methyl]phenyl]methanone.
What is the SMILES notation for [4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[2-[(4-methylphenyl)methyl]phenyl]methanone?
The canonical SMILES for [4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[2-[(4-methylphenyl)methyl]phenyl]methanone is Cc1ccc(Cc2ccccc2C(=O)N2CCCC(O)(CO)CC2)cc1.
What is the InChIKey of [4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[2-[(4-methylphenyl)methyl]phenyl]methanone?
The InChIKey is LZTFBODBDIPTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-17-7-9-18(10-8-17)15-19-5-2-3-6-20(19)21(25)23-13-4-11-22(26,16-24)12-14-23/h2-3,5-10,24,26H,4,11-16H2,1H3.
What are the key properties of [4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[2-[(4-methylphenyl)methyl]phenyl]methanone?
[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[2-[(4-methylphenyl)methyl]phenyl]methanone has a molecular weight of 353.46 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[2-[(4-methylphenyl)methyl]phenyl]methanone is sourced from PubChem (CID 90648190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).