[2-(chloromethyl)morpholin-4-yl]-(3,4-dimethoxyphenyl)methanone

C14H18ClNO4 — CID 81210339

IUPAC[2-(chloromethyl)morpholin-4-yl]-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCOC(CCl)C2)cc1OC
InChIInChI=1S/C14H18ClNO4/c1-18-12-4-3-10(7-13(12)19-2)14(17)16-5-6-20-11(8-15)9-16/h3-4,7,11H,5-6,8-9H2,1-2H3
InChIKeyZLYXORRDURFHFJ-UHFFFAOYSA-N
MW299.75 g/mol
LogP1.78
Rot. Bonds4

About [2-(chloromethyl)morpholin-4-yl]-(3,4-dimethoxyphenyl)methanone

[2-(chloromethyl)morpholin-4-yl]-(3,4-dimethoxyphenyl)methanone (PubChem CID 81210339) has the molecular formula C14H18ClNO4 and a molecular weight of 299.75 g/mol. Its IUPAC name is [2-(chloromethyl)morpholin-4-yl]-(3,4-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[2-(chloromethyl)morpholin-4-yl]-(3,4-dimethoxyphenyl)methanone
PubChem CID81210339
Molecular FormulaC14H18ClNO4
Molecular Weight299.75 g/mol
Exact Mass299.09
IUPAC Name[2-(chloromethyl)morpholin-4-yl]-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCOC(CCl)C2)cc1OC
InChIInChI=1S/C14H18ClNO4/c1-18-12-4-3-10(7-13(12)19-2)14(17)16-5-6-20-11(8-15)9-16/h3-4,7,11H,5-6,8-9H2,1-2H3
InChIKeyZLYXORRDURFHFJ-UHFFFAOYSA-N
XLogP1.78
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dimethoxyphenyl)-[2-[(3-fluorophenyl)methyl]morpholin-4-yl]methanone
CID 45238113
[2-(chloromethyl)morpholin-4-yl]-(4-fluoro-3-methylphenyl)methanone
CID 81210108
[(2R)-2-ethylmorpholin-4-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 51934437
(3,4-dimethoxyphenyl)-(2-phenylmorpholin-4-yl)methanone
CID 16894714
(4-tert-butylphenyl)-[2-(chloromethyl)morpholin-4-yl]methanone
CID 81210456
(3,4-dimethoxyphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 110749717
[2-(chloromethyl)morpholin-4-yl]-(2-fluoro-6-methoxyphenyl)methanone
CID 81211064
(4-amino-3-methoxyphenyl)-[2-(2-methylpropyl)morpholin-4-yl]methanone
CID 90103196
(3,4-dimethoxyphenyl)-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)methanone
CID 4600615
[2-(chloromethyl)morpholin-4-yl]-(2-methoxy-4-nitrophenyl)methanone
CID 104784771
(3,4-dimethoxyphenyl)-[4-[[(2S)-4-(2-methylbenzoyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]methanone
CID 93338476
(3,4-dimethoxyphenyl)-(4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl)methanone
CID 128974421

Frequently Asked Questions

What is the IUPAC name of [2-(chloromethyl)morpholin-4-yl]-(3,4-dimethoxyphenyl)methanone?
The IUPAC name of [2-(chloromethyl)morpholin-4-yl]-(3,4-dimethoxyphenyl)methanone (CID 81210339) is [2-(chloromethyl)morpholin-4-yl]-(3,4-dimethoxyphenyl)methanone.
What is the SMILES notation for [2-(chloromethyl)morpholin-4-yl]-(3,4-dimethoxyphenyl)methanone?
The canonical SMILES for [2-(chloromethyl)morpholin-4-yl]-(3,4-dimethoxyphenyl)methanone is COc1ccc(C(=O)N2CCOC(CCl)C2)cc1OC.
What is the InChIKey of [2-(chloromethyl)morpholin-4-yl]-(3,4-dimethoxyphenyl)methanone?
The InChIKey is ZLYXORRDURFHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4/c1-18-12-4-3-10(7-13(12)19-2)14(17)16-5-6-20-11(8-15)9-16/h3-4,7,11H,5-6,8-9H2,1-2H3.
What are the key properties of [2-(chloromethyl)morpholin-4-yl]-(3,4-dimethoxyphenyl)methanone?
[2-(chloromethyl)morpholin-4-yl]-(3,4-dimethoxyphenyl)methanone has a molecular weight of 299.75 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(chloromethyl)morpholin-4-yl]-(3,4-dimethoxyphenyl)methanone is sourced from PubChem (CID 81210339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).