1-(azepan-1-yl)-2-[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]ethanone

C16H22ClNO3 — CID 63364408

IUPAC1-(azepan-1-yl)-2-[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]ethanone
SMILESC[C@@H](O)c1cc(Cl)ccc1OCC(=O)N1CCCCCC1
InChIInChI=1S/C16H22ClNO3/c1-12(19)14-10-13(17)6-7-15(14)21-11-16(20)18-8-4-2-3-5-9-18/h6-7,10,12,19H,2-5,8-9,11H2,1H3/t12-/m1/s1
InChIKeyKAUBNXOKKAVLKU-GFCCVEGCSA-N
MW311.81 g/mol
LogP3.17
Rot. Bonds4

About 1-(azepan-1-yl)-2-[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]ethanone

1-(azepan-1-yl)-2-[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]ethanone (PubChem CID 63364408) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]ethanone
PubChem CID63364408
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Name1-(azepan-1-yl)-2-[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]ethanone
SMILESC[C@@H](O)c1cc(Cl)ccc1OCC(=O)N1CCCCCC1
InChIInChI=1S/C16H22ClNO3/c1-12(19)14-10-13(17)6-7-15(14)21-11-16(20)18-8-4-2-3-5-9-18/h6-7,10,12,19H,2-5,8-9,11H2,1H3/t12-/m1/s1
InChIKeyKAUBNXOKKAVLKU-GFCCVEGCSA-N
XLogP3.17
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(azepan-1-yl)-2-[4-chloro-2-[(1S)-1-hydroxyethyl]phenoxy]ethanone
CID 78933520
2-[4-chloro-2-(1-hydroxyethyl)phenoxy]-1-morpholin-4-ylethanone
CID 62074602
2-[4-chloro-2-[(1S)-1-hydroxyethyl]phenoxy]-1-morpholin-4-ylethanone
CID 78931421
2-[4-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-1-piperidin-1-ylethanone
CID 63365992
2-[4-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 78932602
2-[2-(1-hydroxyethyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 43504036
2-(4-bromo-2-propan-2-ylphenoxy)-1-piperidin-1-ylethanone
CID 19201398
1-(azepan-1-yl)-2-[5-bromo-2-(1-hydroxyethyl)phenoxy]ethanone
CID 102948266
2-[2-[(1S)-1-hydroxyethyl]-5-methoxyphenoxy]-1-piperidin-1-ylethanone
CID 82002837
2-(2,4-dichlorophenoxy)-1-[4-[2-(2,4-dichlorophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 1232742
2-[2-(azetidin-1-yl)-2-oxoethoxy]-5-chlorobenzoic acid
CID 61379377
1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-3-methylbutan-1-one
CID 110817700

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]ethanone (CID 63364408) is 1-(azepan-1-yl)-2-[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]ethanone is C[C@@H](O)c1cc(Cl)ccc1OCC(=O)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]ethanone?
The InChIKey is KAUBNXOKKAVLKU-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-12(19)14-10-13(17)6-7-15(14)21-11-16(20)18-8-4-2-3-5-9-18/h6-7,10,12,19H,2-5,8-9,11H2,1H3/t12-/m1/s1.
What are the key properties of 1-(azepan-1-yl)-2-[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]ethanone?
1-(azepan-1-yl)-2-[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]ethanone has a molecular weight of 311.81 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]ethanone is sourced from PubChem (CID 63364408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).