2-(4-isocyanato-3-methylphenoxy)-1-morpholin-4-ylethanone

C14H16N2O4 — CID 169354502

IUPAC2-(4-isocyanato-3-methylphenoxy)-1-morpholin-4-ylethanone
SMILESCc1cc(OCC(=O)N2CCOCC2)ccc1N=C=O
InChIInChI=1S/C14H16N2O4/c1-11-8-12(2-3-13(11)15-10-17)20-9-14(18)16-4-6-19-7-5-16/h2-3,8H,4-7,9H2,1H3
InChIKeyAXIMMUNARNXZMB-UHFFFAOYSA-N
MW276.29 g/mol
LogP1.20
Rot. Bonds4

About 2-(4-isocyanato-3-methylphenoxy)-1-morpholin-4-ylethanone

2-(4-isocyanato-3-methylphenoxy)-1-morpholin-4-ylethanone (PubChem CID 169354502) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 2-(4-isocyanato-3-methylphenoxy)-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-(4-isocyanato-3-methylphenoxy)-1-morpholin-4-ylethanone
PubChem CID169354502
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name2-(4-isocyanato-3-methylphenoxy)-1-morpholin-4-ylethanone
SMILESCc1cc(OCC(=O)N2CCOCC2)ccc1N=C=O
InChIInChI=1S/C14H16N2O4/c1-11-8-12(2-3-13(11)15-10-17)20-9-14(18)16-4-6-19-7-5-16/h2-3,8H,4-7,9H2,1H3
InChIKeyAXIMMUNARNXZMB-UHFFFAOYSA-N
XLogP1.20
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 2-(4-isocyanato-3-methylphenoxy)-1-morpholin-4-ylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-methylphenoxy)-1-morpholin-4-ylethanone
CID 674914
2-methyl-4-(2-morpholin-4-yl-2-oxoethoxy)benzenesulfonamide
CID 82915625
2-(4-hydroxyphenoxy)-1-morpholin-4-ylethanone
CID 43143408
2-(3-acetylphenoxy)-1-morpholin-4-ylethanone
CID 685737
2-fluoro-4-(2-morpholin-4-yl-2-oxoethoxy)benzonitrile
CID 78952730
2-[3-fluoro-4-[(1R)-1-hydroxyethyl]phenoxy]-1-morpholin-4-ylethanone
CID 107720138
N-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]acetamide
CID 7203468
2-(3,4-dimethylphenoxy)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 112977915
3-acetyloxy-7-(2-morpholin-4-yl-2-oxoethoxy)naphthalene-2-carboxylic acid
CID 70031847
2-(4-isocyanatophenoxy)-1-pyrrolidin-1-ylethanone
CID 169355284
N-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]acetamide;hydrate
CID 139069446
3,5-dimethyl-4-(2-morpholin-4-yl-2-oxoethoxy)benzoic acid
CID 28932844

Frequently Asked Questions

What is the IUPAC name of 2-(4-isocyanato-3-methylphenoxy)-1-morpholin-4-ylethanone?
The IUPAC name of 2-(4-isocyanato-3-methylphenoxy)-1-morpholin-4-ylethanone (CID 169354502) is 2-(4-isocyanato-3-methylphenoxy)-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-(4-isocyanato-3-methylphenoxy)-1-morpholin-4-ylethanone?
The canonical SMILES for 2-(4-isocyanato-3-methylphenoxy)-1-morpholin-4-ylethanone is Cc1cc(OCC(=O)N2CCOCC2)ccc1N=C=O.
What is the InChIKey of 2-(4-isocyanato-3-methylphenoxy)-1-morpholin-4-ylethanone?
The InChIKey is AXIMMUNARNXZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-11-8-12(2-3-13(11)15-10-17)20-9-14(18)16-4-6-19-7-5-16/h2-3,8H,4-7,9H2,1H3.
What are the key properties of 2-(4-isocyanato-3-methylphenoxy)-1-morpholin-4-ylethanone?
2-(4-isocyanato-3-methylphenoxy)-1-morpholin-4-ylethanone has a molecular weight of 276.29 g/mol, XLogP of 1.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-isocyanato-3-methylphenoxy)-1-morpholin-4-ylethanone is sourced from PubChem (CID 169354502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).