2-(4-methoxyphenoxy)-N-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]acetamide

C22H28N3O4+ — CID 9217593

IUPAC2-(4-methoxyphenoxy)-N-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]acetamide
SMILESCOc1ccc(OCC(=O)N/N=C(/C)[C@H](c2ccccc2)[NH+]2CCOCC2)cc1
InChIInChI=1S/C22H27N3O4/c1-17(22(18-6-4-3-5-7-18)25-12-14-28-15-13-25)23-24-21(26)16-29-20-10-8-19(27-2)9-11-20/h3-11,22H,12-16H2,1-2H3,(H,24,26)/p+1/b23-17-/t22-/m1/s1
InChIKeyMFAJDSMCQLOIEY-CJSSZYOBSA-O
MW398.48 g/mol
LogP1.22
Rot. Bonds8

About 2-(4-methoxyphenoxy)-N-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]acetamide

2-(4-methoxyphenoxy)-N-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]acetamide (PubChem CID 9217593) has the molecular formula C22H28N3O4+ and a molecular weight of 398.48 g/mol. Its IUPAC name is 2-(4-methoxyphenoxy)-N-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]acetamide.

Molecular Properties

Compound Name2-(4-methoxyphenoxy)-N-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]acetamide
PubChem CID9217593
Molecular FormulaC22H28N3O4+
Molecular Weight398.48 g/mol
Exact Mass398.21
IUPAC Name2-(4-methoxyphenoxy)-N-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]acetamide
SMILESCOc1ccc(OCC(=O)N/N=C(/C)[C@H](c2ccccc2)[NH+]2CCOCC2)cc1
InChIInChI=1S/C22H27N3O4/c1-17(22(18-6-4-3-5-7-18)25-12-14-28-15-13-25)23-24-21(26)16-29-20-10-8-19(27-2)9-11-20/h3-11,22H,12-16H2,1-2H3,(H,24,26)/p+1/b23-17-/t22-/m1/s1
InChIKeyMFAJDSMCQLOIEY-CJSSZYOBSA-O
XLogP1.22
TPSA73.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-ethylphenoxy)-N-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]acetamide
CID 9218132
2-(2-methyl-1,3-thiazol-4-yl)-N-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]acetamide
CID 9231790
2-hydroxy-N-[(Z)-[(1R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]benzamide
CID 9212466
(2R)-1-(4-ethoxyphenyl)-2-morpholin-4-ium-4-yl-2-phenylethanone
CID 6940851
N-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]pyridine-3-carboxamide
CID 9211513
1-(2-morpholin-4-ium-4-ylethyl)-3-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]thiourea
CID 9216820
ethyl 2-morpholin-4-ium-4-yl-2-phenylacetate
CID 3435189
N-[1-(2-hydroxyphenyl)ethylideneamino]-2-(4-methoxyphenoxy)acetamide
CID 914091
3-methyl-N-[(Z)-[(1R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]-4-oxophthalazine-1-carboxamide
CID 9231942
2-(3-methylphenoxy)-N-[(Z)-[(1R)-1-morpholin-4-yl-1-phenylpropan-2-ylidene]amino]acetamide
CID 9217138
2-(4-methoxyphenoxy)-N-[(1R)-1-phenylethyl]acetamide
CID 836085
N-[(Z)-1-(2-bromophenyl)ethylideneamino]-2-(4-methoxyphenoxy)acetamide
CID 9315927

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenoxy)-N-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]acetamide?
The IUPAC name of 2-(4-methoxyphenoxy)-N-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]acetamide (CID 9217593) is 2-(4-methoxyphenoxy)-N-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]acetamide.
What is the SMILES notation for 2-(4-methoxyphenoxy)-N-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]acetamide?
The canonical SMILES for 2-(4-methoxyphenoxy)-N-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]acetamide is COc1ccc(OCC(=O)N/N=C(/C)[C@H](c2ccccc2)[NH+]2CCOCC2)cc1.
What is the InChIKey of 2-(4-methoxyphenoxy)-N-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]acetamide?
The InChIKey is MFAJDSMCQLOIEY-CJSSZYOBSA-O. The full InChI is InChI=1S/C22H27N3O4/c1-17(22(18-6-4-3-5-7-18)25-12-14-28-15-13-25)23-24-21(26)16-29-20-10-8-19(27-2)9-11-20/h3-11,22H,12-16H2,1-2H3,(H,24,26)/p+1/b23-17-/t22-/m1/s1.
What are the key properties of 2-(4-methoxyphenoxy)-N-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]acetamide?
2-(4-methoxyphenoxy)-N-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]acetamide has a molecular weight of 398.48 g/mol, XLogP of 1.22, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenoxy)-N-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]acetamide is sourced from PubChem (CID 9217593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).