3-(4-acetylphenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxy-N-[(Z)-3-(methylamino)prop-2-enimidoyl]benzamide

C23H27N3O5 — CID 143152044

IUPAC3-(4-acetylphenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxy-N-[(Z)-3-(methylamino)prop-2-enimidoyl]benzamide
SMILES[H]/N=C(\C=C/NC)NC(=O)c1cc(Oc2ccc(C(C)=O)cc2)cc(O[C@@H](C)COC)c1
InChIInChI=1S/C23H27N3O5/c1-15(14-29-4)30-20-11-18(23(28)26-22(24)9-10-25-3)12-21(13-20)31-19-7-5-17(6-8-19)16(2)27/h5-13,15,25H,14H2,1-4H3,(H2,24,26,28)/b10-9-/t15-/m0/s1
InChIKeyHMZMQDGXABHUBJ-KVPUOBJLSA-N
MW425.49 g/mol
LogP3.54
Rot. Bonds10

About 3-(4-acetylphenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxy-N-[(Z)-3-(methylamino)prop-2-enimidoyl]benzamide

3-(4-acetylphenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxy-N-[(Z)-3-(methylamino)prop-2-enimidoyl]benzamide (PubChem CID 143152044) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is 3-(4-acetylphenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxy-N-[(Z)-3-(methylamino)prop-2-enimidoyl]benzamide.

Molecular Properties

Compound Name3-(4-acetylphenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxy-N-[(Z)-3-(methylamino)prop-2-enimidoyl]benzamide
PubChem CID143152044
Molecular FormulaC23H27N3O5
Molecular Weight425.49 g/mol
Exact Mass425.20
IUPAC Name3-(4-acetylphenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxy-N-[(Z)-3-(methylamino)prop-2-enimidoyl]benzamide
SMILES[H]/N=C(\C=C/NC)NC(=O)c1cc(Oc2ccc(C(C)=O)cc2)cc(O[C@@H](C)COC)c1
InChIInChI=1S/C23H27N3O5/c1-15(14-29-4)30-20-11-18(23(28)26-22(24)9-10-25-3)12-21(13-20)31-19-7-5-17(6-8-19)16(2)27/h5-13,15,25H,14H2,1-4H3,(H2,24,26,28)/b10-9-/t15-/m0/s1
InChIKeyHMZMQDGXABHUBJ-KVPUOBJLSA-N
XLogP3.54
TPSA109.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-N-[(Z)-3-(difluoromethylamino)prop-2-enimidoyl]-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide
CID 162561192
N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[4-(dimethylcarbamoyl)phenoxy]-5-(1-methoxypropan-2-yloxy)benzamide
CID 143092235
[(Z)-1-[[3-[4-methoxycarbonyl-2-(trifluoromethyl)phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]-3-(methylamino)prop-2-enylidene]azanium
CID 143092260
3-fluoro-4-[3-(1-hydroxybutan-2-yloxy)-5-[[(Z)-3-(methylamino)prop-2-enimidoyl]carbamoyl]phenoxy]-N,N-dimethylbenzamide
CID 143211976
methyl 3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenoxybenzoate
CID 58265939
4-[3-(1-methoxypropan-2-yloxy)-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]benzoic acid
CID 67489349
4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]benzoic acid
CID 58133630
[(Z)-1-[[3-(4-carbamoylphenoxy)-5-(3-hydroxybutan-2-yloxy)benzoyl]amino]-3-(methylamino)prop-2-enylidene]azanium
CID 143406453
3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
CID 59346898
3-(4-cyanophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
CID 11654366
3-[4-(azetidine-1-carbonyl)phenoxy]-5-(1-methoxypropan-2-yloxy)benzoic acid
CID 122417329
4-[3-(2-iodoacetyl)-5-(1-methoxypropan-2-yloxy)phenoxy]-N,N-dimethylbenzamide
CID 143092217

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylphenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxy-N-[(Z)-3-(methylamino)prop-2-enimidoyl]benzamide?
The IUPAC name of 3-(4-acetylphenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxy-N-[(Z)-3-(methylamino)prop-2-enimidoyl]benzamide (CID 143152044) is 3-(4-acetylphenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxy-N-[(Z)-3-(methylamino)prop-2-enimidoyl]benzamide.
What is the SMILES notation for 3-(4-acetylphenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxy-N-[(Z)-3-(methylamino)prop-2-enimidoyl]benzamide?
The canonical SMILES for 3-(4-acetylphenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxy-N-[(Z)-3-(methylamino)prop-2-enimidoyl]benzamide is [H]/N=C(\C=C/NC)NC(=O)c1cc(Oc2ccc(C(C)=O)cc2)cc(O[C@@H](C)COC)c1.
What is the InChIKey of 3-(4-acetylphenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxy-N-[(Z)-3-(methylamino)prop-2-enimidoyl]benzamide?
The InChIKey is HMZMQDGXABHUBJ-KVPUOBJLSA-N. The full InChI is InChI=1S/C23H27N3O5/c1-15(14-29-4)30-20-11-18(23(28)26-22(24)9-10-25-3)12-21(13-20)31-19-7-5-17(6-8-19)16(2)27/h5-13,15,25H,14H2,1-4H3,(H2,24,26,28)/b10-9-/t15-/m0/s1.
What are the key properties of 3-(4-acetylphenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxy-N-[(Z)-3-(methylamino)prop-2-enimidoyl]benzamide?
3-(4-acetylphenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxy-N-[(Z)-3-(methylamino)prop-2-enimidoyl]benzamide has a molecular weight of 425.49 g/mol, XLogP of 3.54, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetylphenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxy-N-[(Z)-3-(methylamino)prop-2-enimidoyl]benzamide is sourced from PubChem (CID 143152044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).