1-[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-3-phenylpropan-1-one

C24H30ClNO3 — CID 155991385

IUPAC1-[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-3-phenylpropan-1-one
SMILESCc1cc(OCC2(O)CCCN(C(=O)CCc3ccccc3)CC2)cc(C)c1Cl
InChIInChI=1S/C24H30ClNO3/c1-18-15-21(16-19(2)23(18)25)29-17-24(28)11-6-13-26(14-12-24)22(27)10-9-20-7-4-3-5-8-20/h3-5,7-8,15-16,28H,6,9-14,17H2,1-2H3
InChIKeyKUIBTYVZLLRRCG-UHFFFAOYSA-N
MW415.96 g/mol
LogP4.71
Rot. Bonds6

About 1-[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-3-phenylpropan-1-one

1-[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-3-phenylpropan-1-one (PubChem CID 155991385) has the molecular formula C24H30ClNO3 and a molecular weight of 415.96 g/mol. Its IUPAC name is 1-[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-3-phenylpropan-1-one
PubChem CID155991385
Molecular FormulaC24H30ClNO3
Molecular Weight415.96 g/mol
Exact Mass415.19
IUPAC Name1-[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-3-phenylpropan-1-one
SMILESCc1cc(OCC2(O)CCCN(C(=O)CCc3ccccc3)CC2)cc(C)c1Cl
InChIInChI=1S/C24H30ClNO3/c1-18-15-21(16-19(2)23(18)25)29-17-24(28)11-6-13-26(14-12-24)22(27)10-9-20-7-4-3-5-8-20/h3-5,7-8,15-16,28H,6,9-14,17H2,1-2H3
InChIKeyKUIBTYVZLLRRCG-UHFFFAOYSA-N
XLogP4.71
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.96
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-3-pyridin-3-ylpropan-1-one
CID 155991278
1-[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
CID 155991316
2-[(3S)-3-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-N-(2-phenylethyl)acetamide
CID 129453545
[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-pyridin-2-ylmethanone
CID 155991273
[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-[3-(methoxymethyl)phenyl]methanone
CID 155991344
1-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-2-phenylethanone
CID 155990787
1-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-2-(2-methylphenyl)ethanone
CID 155990898
1-[4-hydroxy-4-(phenoxymethyl)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 155990905
[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-(2-methylphenyl)methanone
CID 155991711
[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-(2-cyclopropylpyrimidin-5-yl)methanone
CID 155991377
1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 56892056
[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone
CID 155991310

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-3-phenylpropan-1-one (CID 155991385) is 1-[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-3-phenylpropan-1-one is Cc1cc(OCC2(O)CCCN(C(=O)CCc3ccccc3)CC2)cc(C)c1Cl.
What is the InChIKey of 1-[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-3-phenylpropan-1-one?
The InChIKey is KUIBTYVZLLRRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClNO3/c1-18-15-21(16-19(2)23(18)25)29-17-24(28)11-6-13-26(14-12-24)22(27)10-9-20-7-4-3-5-8-20/h3-5,7-8,15-16,28H,6,9-14,17H2,1-2H3.
What are the key properties of 1-[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-3-phenylpropan-1-one?
1-[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-3-phenylpropan-1-one has a molecular weight of 415.96 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 155991385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).