2-[4-[(iodomethylamino)methyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone

C15H21IN2O4 — CID 126537590

IUPAC2-[4-[(iodomethylamino)methyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone
SMILESCOc1cc(CNCI)ccc1OCC(=O)N1CCOCC1
InChIInChI=1S/C15H21IN2O4/c1-20-14-8-12(9-17-11-16)2-3-13(14)22-10-15(19)18-4-6-21-7-5-18/h2-3,8,17H,4-7,9-11H2,1H3
InChIKeyYSGPBLDNJXJDCB-UHFFFAOYSA-N
MW420.25 g/mol
LogP1.41
Rot. Bonds7

About 2-[4-[(iodomethylamino)methyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone

2-[4-[(iodomethylamino)methyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone (PubChem CID 126537590) has the molecular formula C15H21IN2O4 and a molecular weight of 420.25 g/mol. Its IUPAC name is 2-[4-[(iodomethylamino)methyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[4-[(iodomethylamino)methyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone
PubChem CID126537590
Molecular FormulaC15H21IN2O4
Molecular Weight420.25 g/mol
Exact Mass420.05
IUPAC Name2-[4-[(iodomethylamino)methyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone
SMILESCOc1cc(CNCI)ccc1OCC(=O)N1CCOCC1
InChIInChI=1S/C15H21IN2O4/c1-20-14-8-12(9-17-11-16)2-3-13(14)22-10-15(19)18-4-6-21-7-5-18/h2-3,8,17H,4-7,9-11H2,1H3
InChIKeyYSGPBLDNJXJDCB-UHFFFAOYSA-N
XLogP1.41
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.25
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoic acid
CID 2363825
2-[2-methoxy-4-[[(2-methylcyclopentyl)amino]methyl]phenoxy]-1-morpholin-4-ylethanone
CID 119123900
2-[2-methoxy-4-[(pyridazin-3-ylamino)methyl]phenoxy]-1-morpholin-4-ylethanone
CID 86806885
2-(4-bromo-2-methoxyphenoxy)-1-morpholin-4-ylethanone
CID 169336855
2-[2-methoxy-4-[[(1R,5S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl]phenoxy]-1-morpholin-4-ylethanone
CID 131943183
2-[2-methoxy-4-(morpholine-4-carbothioyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 1284834
[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]thiourea
CID 169358575
2-[2-methoxy-4-[(thiophen-2-ylmethylamino)methyl]phenoxy]-1-piperidin-1-ylethanone
CID 2991415
2-[2-bromo-4-(methylaminomethyl)phenoxy]-1-morpholin-4-ylethanone
CID 63045841
2-[2-methoxy-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenoxy]-1-morpholin-4-ylethanone
CID 131938428
N-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]adamantane-1-carboxamide
CID 16762834
(4-bromophenyl)methyl 3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate
CID 25440659

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(iodomethylamino)methyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[4-[(iodomethylamino)methyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone (CID 126537590) is 2-[4-[(iodomethylamino)methyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[4-[(iodomethylamino)methyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[4-[(iodomethylamino)methyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone is COc1cc(CNCI)ccc1OCC(=O)N1CCOCC1.
What is the InChIKey of 2-[4-[(iodomethylamino)methyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone?
The InChIKey is YSGPBLDNJXJDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21IN2O4/c1-20-14-8-12(9-17-11-16)2-3-13(14)22-10-15(19)18-4-6-21-7-5-18/h2-3,8,17H,4-7,9-11H2,1H3.
What are the key properties of 2-[4-[(iodomethylamino)methyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone?
2-[4-[(iodomethylamino)methyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone has a molecular weight of 420.25 g/mol, XLogP of 1.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(iodomethylamino)methyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone is sourced from PubChem (CID 126537590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).