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

C23H30N3O3+ — CID 9218132

IUPAC2-(4-ethylphenoxy)-N-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]acetamide
SMILESCCc1ccc(OCC(=O)N/N=C(/C)[C@H](c2ccccc2)[NH+]2CCOCC2)cc1
InChIInChI=1S/C23H29N3O3/c1-3-19-9-11-21(12-10-19)29-17-22(27)25-24-18(2)23(20-7-5-4-6-8-20)26-13-15-28-16-14-26/h4-12,23H,3,13-17H2,1-2H3,(H,25,27)/p+1/b24-18-/t23-/m1/s1
InChIKeyCFMXETWOOKITNB-OXONHODOSA-O
MW396.51 g/mol
LogP1.78
Rot. Bonds8

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

2-(4-ethylphenoxy)-N-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]acetamide (PubChem CID 9218132) has the molecular formula C23H30N3O3+ and a molecular weight of 396.51 g/mol. Its IUPAC name is 2-(4-ethylphenoxy)-N-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]acetamide.

Molecular Properties

Compound Name2-(4-ethylphenoxy)-N-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]acetamide
PubChem CID9218132
Molecular FormulaC23H30N3O3+
Molecular Weight396.51 g/mol
Exact Mass396.23
IUPAC Name2-(4-ethylphenoxy)-N-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]acetamide
SMILESCCc1ccc(OCC(=O)N/N=C(/C)[C@H](c2ccccc2)[NH+]2CCOCC2)cc1
InChIInChI=1S/C23H29N3O3/c1-3-19-9-11-21(12-10-19)29-17-22(27)25-24-18(2)23(20-7-5-4-6-8-20)26-13-15-28-16-14-26/h4-12,23H,3,13-17H2,1-2H3,(H,25,27)/p+1/b24-18-/t23-/m1/s1
InChIKeyCFMXETWOOKITNB-OXONHODOSA-O
XLogP1.78
TPSA64.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methoxyphenoxy)-N-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]acetamide
CID 9217593
(2R)-1-(4-ethoxyphenyl)-2-morpholin-4-ium-4-yl-2-phenylethanone
CID 6940851
2-(4-ethylphenoxy)-N-(1-phenylethylideneamino)acetamide
CID 905266
2-hydroxy-N-[(Z)-[(1R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]benzamide
CID 9212466
3,4,5-trimethoxy-N-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]benzamide
CID 9214506
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
ethyl 2-morpholin-4-ium-4-yl-2-phenylacetate
CID 3435189
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
2-(4-ethylphenoxy)-N-(2-phenylethylideneamino)acetamide
CID 4922542
2-(3-methylphenoxy)-N-[(Z)-[(1R)-1-morpholin-4-yl-1-phenylpropan-2-ylidene]amino]acetamide
CID 9217138
3-methyl-N-[(Z)-[(1R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]-4-oxophthalazine-1-carboxamide
CID 9231942

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenoxy)-N-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]acetamide?
The IUPAC name of 2-(4-ethylphenoxy)-N-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]acetamide (CID 9218132) is 2-(4-ethylphenoxy)-N-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]acetamide.
What is the SMILES notation for 2-(4-ethylphenoxy)-N-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]acetamide?
The canonical SMILES for 2-(4-ethylphenoxy)-N-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]acetamide is CCc1ccc(OCC(=O)N/N=C(/C)[C@H](c2ccccc2)[NH+]2CCOCC2)cc1.
What is the InChIKey of 2-(4-ethylphenoxy)-N-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]acetamide?
The InChIKey is CFMXETWOOKITNB-OXONHODOSA-O. The full InChI is InChI=1S/C23H29N3O3/c1-3-19-9-11-21(12-10-19)29-17-22(27)25-24-18(2)23(20-7-5-4-6-8-20)26-13-15-28-16-14-26/h4-12,23H,3,13-17H2,1-2H3,(H,25,27)/p+1/b24-18-/t23-/m1/s1.
What are the key properties of 2-(4-ethylphenoxy)-N-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]acetamide?
2-(4-ethylphenoxy)-N-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]acetamide has a molecular weight of 396.51 g/mol, XLogP of 1.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenoxy)-N-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]acetamide is sourced from PubChem (CID 9218132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).