[3-(chloromethyl)phenyl]-(2-ethyl-1,4-oxazepan-4-yl)methanone

C15H20ClNO2 — CID 114218306

IUPAC[3-(chloromethyl)phenyl]-(2-ethyl-1,4-oxazepan-4-yl)methanone
SMILESCCC1CN(C(=O)c2cccc(CCl)c2)CCCO1
InChIInChI=1S/C15H20ClNO2/c1-2-14-11-17(7-4-8-19-14)15(18)13-6-3-5-12(9-13)10-16/h3,5-6,9,14H,2,4,7-8,10-11H2,1H3
InChIKeyQQANYMODVKOGQT-UHFFFAOYSA-N
MW281.78 g/mol
LogP3.07
Rot. Bonds3

About [3-(chloromethyl)phenyl]-(2-ethyl-1,4-oxazepan-4-yl)methanone

[3-(chloromethyl)phenyl]-(2-ethyl-1,4-oxazepan-4-yl)methanone (PubChem CID 114218306) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is [3-(chloromethyl)phenyl]-(2-ethyl-1,4-oxazepan-4-yl)methanone.

Molecular Properties

Compound Name[3-(chloromethyl)phenyl]-(2-ethyl-1,4-oxazepan-4-yl)methanone
PubChem CID114218306
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Name[3-(chloromethyl)phenyl]-(2-ethyl-1,4-oxazepan-4-yl)methanone
SMILESCCC1CN(C(=O)c2cccc(CCl)c2)CCCO1
InChIInChI=1S/C15H20ClNO2/c1-2-14-11-17(7-4-8-19-14)15(18)13-6-3-5-12(9-13)10-16/h3,5-6,9,14H,2,4,7-8,10-11H2,1H3
InChIKeyQQANYMODVKOGQT-UHFFFAOYSA-N
XLogP3.07
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-ethylmorpholin-4-yl]-[3-[[(R)-methylsulfinyl]methyl]phenyl]methanone
CID 94014410
3-(2-ethylmorpholine-4-carbonyl)benzoic acid
CID 43563067
[3-(chloromethyl)phenyl]-piperidin-1-ylmethanone
CID 10014405
methyl 4-[3-(chloromethyl)benzoyl]morpholine-2-carboxylate
CID 115534248
3-(2-ethylmorpholine-4-carbonyl)-N,N-dimethylbenzenesulfonamide
CID 43070657
[3-(chloromethyl)phenyl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 106835706
[3-(chloromethyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 2794604
(4-bromo-3-methylphenyl)-(2-ethylmorpholin-4-yl)methanone
CID 112705730
1,3-benzodioxol-5-yl-(2-ethylmorpholin-4-yl)methanone
CID 43070650
5-(2-ethyl-1,4-oxazepane-4-carbonyl)-1H-pyridin-2-one
CID 114217645
2-chloro-1-(2-ethyl-1,4-oxazepan-4-yl)ethanone
CID 130485475
3-(2-methyl-1,4-oxazepane-4-carbonyl)benzoic acid
CID 62967125

Frequently Asked Questions

What is the IUPAC name of [3-(chloromethyl)phenyl]-(2-ethyl-1,4-oxazepan-4-yl)methanone?
The IUPAC name of [3-(chloromethyl)phenyl]-(2-ethyl-1,4-oxazepan-4-yl)methanone (CID 114218306) is [3-(chloromethyl)phenyl]-(2-ethyl-1,4-oxazepan-4-yl)methanone.
What is the SMILES notation for [3-(chloromethyl)phenyl]-(2-ethyl-1,4-oxazepan-4-yl)methanone?
The canonical SMILES for [3-(chloromethyl)phenyl]-(2-ethyl-1,4-oxazepan-4-yl)methanone is CCC1CN(C(=O)c2cccc(CCl)c2)CCCO1.
What is the InChIKey of [3-(chloromethyl)phenyl]-(2-ethyl-1,4-oxazepan-4-yl)methanone?
The InChIKey is QQANYMODVKOGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2/c1-2-14-11-17(7-4-8-19-14)15(18)13-6-3-5-12(9-13)10-16/h3,5-6,9,14H,2,4,7-8,10-11H2,1H3.
What are the key properties of [3-(chloromethyl)phenyl]-(2-ethyl-1,4-oxazepan-4-yl)methanone?
[3-(chloromethyl)phenyl]-(2-ethyl-1,4-oxazepan-4-yl)methanone has a molecular weight of 281.78 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(chloromethyl)phenyl]-(2-ethyl-1,4-oxazepan-4-yl)methanone is sourced from PubChem (CID 114218306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).