3,4,5-trimethoxy-N-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]benzamide

C23H30N3O5+ — CID 9214506

IUPAC3,4,5-trimethoxy-N-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]benzamide
SMILESCOc1cc(C(=O)N/N=C(/C)[C@H](c2ccccc2)[NH+]2CCOCC2)cc(OC)c1OC
InChIInChI=1S/C23H29N3O5/c1-16(21(17-8-6-5-7-9-17)26-10-12-31-13-11-26)24-25-23(27)18-14-19(28-2)22(30-4)20(15-18)29-3/h5-9,14-15,21H,10-13H2,1-4H3,(H,25,27)/p+1/b24-16-/t21-/m1/s1
InChIKeyJCSIFDFVXDUQTR-SSHUPFPWSA-O
MW428.51 g/mol
LogP1.47
Rot. Bonds8

About 3,4,5-trimethoxy-N-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]benzamide

3,4,5-trimethoxy-N-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]benzamide (PubChem CID 9214506) has the molecular formula C23H30N3O5+ and a molecular weight of 428.51 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]benzamide
PubChem CID9214506
Molecular FormulaC23H30N3O5+
Molecular Weight428.51 g/mol
Exact Mass428.22
IUPAC Name3,4,5-trimethoxy-N-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]benzamide
SMILESCOc1cc(C(=O)N/N=C(/C)[C@H](c2ccccc2)[NH+]2CCOCC2)cc(OC)c1OC
InChIInChI=1S/C23H29N3O5/c1-16(21(17-8-6-5-7-9-17)26-10-12-31-13-11-26)24-25-23(27)18-14-19(28-2)22(30-4)20(15-18)29-3/h5-9,14-15,21H,10-13H2,1-4H3,(H,25,27)/p+1/b24-16-/t21-/m1/s1
InChIKeyJCSIFDFVXDUQTR-SSHUPFPWSA-O
XLogP1.47
TPSA82.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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
2-fluoro-N-[(Z)-[(1R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]benzamide
CID 9214884
N-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]-2-thiophen-2-ylacetamide
CID 9295932
3,4,5-trimethoxy-N-[(E)-1-(4-phenylphenyl)ethylideneamino]benzamide
CID 6005452
ethyl 2-ethyl-3-[(3,4,5-trimethoxybenzoyl)hydrazinylidene]butanoate
CID 3256657
ethyl (2S)-2-ethyl-3-[(3,4,5-trimethoxybenzoyl)hydrazinylidene]butanoate
CID 129449329
3,4,5-trimethoxy-N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]benzamide
CID 27449244
N-[1-(3-bromophenyl)ethylideneamino]-3,4,5-trimethoxybenzamide
CID 3496724
N-[1-(2,4-dihydroxyphenyl)ethylideneamino]-3,4,5-trimethoxybenzamide
CID 4047183
2-morpholin-4-ium-4-yl-2-phenyl-1-(4-propoxyphenyl)ethanone chloride
CID 44657749
N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3,4,5-trimethoxybenzamide
CID 6028855
3,4,5-trimethoxy-N-(5-methylhexan-2-ylideneamino)benzamide
CID 3995777

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]benzamide (CID 9214506) is 3,4,5-trimethoxy-N-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]benzamide is COc1cc(C(=O)N/N=C(/C)[C@H](c2ccccc2)[NH+]2CCOCC2)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]benzamide?
The InChIKey is JCSIFDFVXDUQTR-SSHUPFPWSA-O. The full InChI is InChI=1S/C23H29N3O5/c1-16(21(17-8-6-5-7-9-17)26-10-12-31-13-11-26)24-25-23(27)18-14-19(28-2)22(30-4)20(15-18)29-3/h5-9,14-15,21H,10-13H2,1-4H3,(H,25,27)/p+1/b24-16-/t21-/m1/s1.
What are the key properties of 3,4,5-trimethoxy-N-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]benzamide?
3,4,5-trimethoxy-N-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]benzamide has a molecular weight of 428.51 g/mol, XLogP of 1.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]benzamide is sourced from PubChem (CID 9214506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).