3-fluoro-4-[3-(1-hydroxybutan-2-yloxy)-5-[[(Z)-3-(methylamino)prop-2-enimidoyl]carbamoyl]phenoxy]-N,N-dimethylbenzamide

C24H29FN4O5 — CID 143211976

IUPAC3-fluoro-4-[3-(1-hydroxybutan-2-yloxy)-5-[[(Z)-3-(methylamino)prop-2-enimidoyl]carbamoyl]phenoxy]-N,N-dimethylbenzamide
SMILES[H]/N=C(\C=C/NC)NC(=O)c1cc(Oc2ccc(C(=O)N(C)C)cc2F)cc(OC(CC)CO)c1
InChIInChI=1S/C24H29FN4O5/c1-5-17(14-30)33-18-10-16(23(31)28-22(26)8-9-27-2)11-19(13-18)34-21-7-6-15(12-20(21)25)24(32)29(3)4/h6-13,17,27,30H,5,14H2,1-4H3,(H2,26,28,31)/b9-8-
InChIKeyLUVGFZRVTFMDOK-HJWRWDBZSA-N
MW472.52 g/mol
LogP2.91
Rot. Bonds10

About 3-fluoro-4-[3-(1-hydroxybutan-2-yloxy)-5-[[(Z)-3-(methylamino)prop-2-enimidoyl]carbamoyl]phenoxy]-N,N-dimethylbenzamide

3-fluoro-4-[3-(1-hydroxybutan-2-yloxy)-5-[[(Z)-3-(methylamino)prop-2-enimidoyl]carbamoyl]phenoxy]-N,N-dimethylbenzamide (PubChem CID 143211976) has the molecular formula C24H29FN4O5 and a molecular weight of 472.52 g/mol. Its IUPAC name is 3-fluoro-4-[3-(1-hydroxybutan-2-yloxy)-5-[[(Z)-3-(methylamino)prop-2-enimidoyl]carbamoyl]phenoxy]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-fluoro-4-[3-(1-hydroxybutan-2-yloxy)-5-[[(Z)-3-(methylamino)prop-2-enimidoyl]carbamoyl]phenoxy]-N,N-dimethylbenzamide
PubChem CID143211976
Molecular FormulaC24H29FN4O5
Molecular Weight472.52 g/mol
Exact Mass472.21
IUPAC Name3-fluoro-4-[3-(1-hydroxybutan-2-yloxy)-5-[[(Z)-3-(methylamino)prop-2-enimidoyl]carbamoyl]phenoxy]-N,N-dimethylbenzamide
SMILES[H]/N=C(\C=C/NC)NC(=O)c1cc(Oc2ccc(C(=O)N(C)C)cc2F)cc(OC(CC)CO)c1
InChIInChI=1S/C24H29FN4O5/c1-5-17(14-30)33-18-10-16(23(31)28-22(26)8-9-27-2)11-19(13-18)34-21-7-6-15(12-20(21)25)24(32)29(3)4/h6-13,17,27,30H,5,14H2,1-4H3,(H2,26,28,31)/b9-8-
InChIKeyLUVGFZRVTFMDOK-HJWRWDBZSA-N
XLogP2.91
TPSA123.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 52.91
H-Bond Donors ≤ 54
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-[(8-chloro-2,3-dimethyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-[(2S)-1-hydroxybutan-2-yl]oxy-N-[(Z)-3-(methylamino)prop-2-enimidoyl]benzamide
CID 143336361
3-(4-acetylphenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxy-N-[(Z)-3-(methylamino)prop-2-enimidoyl]benzamide
CID 143152044
4-[4-(dimethylcarbamoyl)-3-fluorophenoxy]-2,2-dimethyl-N-[(Z)-3-(methylamino)prop-2-enimidoyl]-3H-1-benzofuran-6-carboxamide
CID 173076182
3-chloro-4-[3-[(1-ethylpyrazol-3-yl)carbamoyl]-5-[(2S)-1-hydroxybutan-2-yl]oxyphenoxy]-N,N-dimethylbenzamide
CID 11504275
3-[4-(dimethylcarbamoyl)phenoxy]-5-[(2S)-1-hydroxybutan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
CID 11503365
3-(2-fluoro-4-methylsulfonylphenoxy)-5-(1-hydroxybutan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide
CID 59025389
3-(4-ethylsulfonyl-2-fluorophenoxy)-5-(1-hydroxybutan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide
CID 59025383
4-(4-tert-butylphenoxy)-3-fluoro-N,N-dimethylbenzamide
CID 146306005
4-[4-(1,1-difluoroethyl)phenoxy]-3-fluoro-N,N-dimethylbenzamide
CID 162134350
[(Z)-1-[[3-[4-methoxycarbonyl-2-(trifluoromethyl)phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]-3-(methylamino)prop-2-enylidene]azanium
CID 143092260
N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[4-(dimethylcarbamoyl)phenoxy]-5-(1-methoxypropan-2-yloxy)benzamide
CID 143092235
4-[3-[(1-ethylpyrazol-3-yl)carbamoyl]-5-[(2S)-1-hydroxypropan-2-yl]oxyphenoxy]-3-fluorobenzoyl cyanide
CID 89224100

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[3-(1-hydroxybutan-2-yloxy)-5-[[(Z)-3-(methylamino)prop-2-enimidoyl]carbamoyl]phenoxy]-N,N-dimethylbenzamide?
The IUPAC name of 3-fluoro-4-[3-(1-hydroxybutan-2-yloxy)-5-[[(Z)-3-(methylamino)prop-2-enimidoyl]carbamoyl]phenoxy]-N,N-dimethylbenzamide (CID 143211976) is 3-fluoro-4-[3-(1-hydroxybutan-2-yloxy)-5-[[(Z)-3-(methylamino)prop-2-enimidoyl]carbamoyl]phenoxy]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-fluoro-4-[3-(1-hydroxybutan-2-yloxy)-5-[[(Z)-3-(methylamino)prop-2-enimidoyl]carbamoyl]phenoxy]-N,N-dimethylbenzamide?
The canonical SMILES for 3-fluoro-4-[3-(1-hydroxybutan-2-yloxy)-5-[[(Z)-3-(methylamino)prop-2-enimidoyl]carbamoyl]phenoxy]-N,N-dimethylbenzamide is [H]/N=C(\C=C/NC)NC(=O)c1cc(Oc2ccc(C(=O)N(C)C)cc2F)cc(OC(CC)CO)c1.
What is the InChIKey of 3-fluoro-4-[3-(1-hydroxybutan-2-yloxy)-5-[[(Z)-3-(methylamino)prop-2-enimidoyl]carbamoyl]phenoxy]-N,N-dimethylbenzamide?
The InChIKey is LUVGFZRVTFMDOK-HJWRWDBZSA-N. The full InChI is InChI=1S/C24H29FN4O5/c1-5-17(14-30)33-18-10-16(23(31)28-22(26)8-9-27-2)11-19(13-18)34-21-7-6-15(12-20(21)25)24(32)29(3)4/h6-13,17,27,30H,5,14H2,1-4H3,(H2,26,28,31)/b9-8-.
What are the key properties of 3-fluoro-4-[3-(1-hydroxybutan-2-yloxy)-5-[[(Z)-3-(methylamino)prop-2-enimidoyl]carbamoyl]phenoxy]-N,N-dimethylbenzamide?
3-fluoro-4-[3-(1-hydroxybutan-2-yloxy)-5-[[(Z)-3-(methylamino)prop-2-enimidoyl]carbamoyl]phenoxy]-N,N-dimethylbenzamide has a molecular weight of 472.52 g/mol, XLogP of 2.91, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[3-(1-hydroxybutan-2-yloxy)-5-[[(Z)-3-(methylamino)prop-2-enimidoyl]carbamoyl]phenoxy]-N,N-dimethylbenzamide is sourced from PubChem (CID 143211976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).