3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide

C22H25N5O5 — CID 59346898

IUPAC3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
SMILESCOC[C@H](C)Oc1cc(Oc2ccc(/C(N)=N/O)cc2)cc(C(=O)Nc2ccn(C)n2)c1
InChIInChI=1S/C22H25N5O5/c1-14(13-30-3)31-18-10-16(22(28)24-20-8-9-27(2)25-20)11-19(12-18)32-17-6-4-15(5-7-17)21(23)26-29/h4-12,14,29H,13H2,1-3H3,(H2,23,26)(H,24,25,28)/t14-/m0/s1
InChIKeyHKCKWPADGVGWMB-AWEZNQCLSA-N
MW439.47 g/mol
LogP2.97
Rot. Bonds9

About 3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide

3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide (PubChem CID 59346898) has the molecular formula C22H25N5O5 and a molecular weight of 439.47 g/mol. Its IUPAC name is 3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide.

Molecular Properties

Compound Name3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
PubChem CID59346898
Molecular FormulaC22H25N5O5
Molecular Weight439.47 g/mol
Exact Mass439.19
IUPAC Name3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
SMILESCOC[C@H](C)Oc1cc(Oc2ccc(/C(N)=N/O)cc2)cc(C(=O)Nc2ccn(C)n2)c1
InChIInChI=1S/C22H25N5O5/c1-14(13-30-3)31-18-10-16(22(28)24-20-8-9-27(2)25-20)11-19(12-18)32-17-6-4-15(5-7-17)21(23)26-29/h4-12,14,29H,13H2,1-3H3,(H2,23,26)(H,24,25,28)/t14-/m0/s1
InChIKeyHKCKWPADGVGWMB-AWEZNQCLSA-N
XLogP2.97
TPSA133.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
3-(4-cyanophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
CID 11654366
3-(1-methoxypropan-2-yloxy)-N-(1-methylpyrazol-3-yl)-5-[4-(pyrrolidine-1-carbonyl)phenoxy]benzamide
CID 71021574
3-[4-(dimethylsulfamoyl)phenoxy]-5-(1-methoxypropan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide
CID 69187173
3-[4-[2-(1-bicyclo[2.2.0]hexanyl)propanoyl]phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
CID 143092212
3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-(1-methoxypropan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide
CID 69085165
3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
CID 142693047
3-[(1,1-dihydroxy-2,3-dihydro-1-benzothiophen-5-yl)oxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
CID 67157330
3-[[3-(4-ethoxycarbonylphenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyrazole-1-carboxylic acid
CID 66920856
3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
CID 11604824
[4-[3-[(1-methylpyrazol-3-yl)carbamoyl]-5-propan-2-yloxyphenoxy]phenyl]phosphonic acid
CID 58528963

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?
The IUPAC name of 3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide (CID 59346898) is 3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide.
What is the SMILES notation for 3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?
The canonical SMILES for 3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide is COC[C@H](C)Oc1cc(Oc2ccc(/C(N)=N/O)cc2)cc(C(=O)Nc2ccn(C)n2)c1.
What is the InChIKey of 3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?
The InChIKey is HKCKWPADGVGWMB-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H25N5O5/c1-14(13-30-3)31-18-10-16(22(28)24-20-8-9-27(2)25-20)11-19(12-18)32-17-6-4-15(5-7-17)21(23)26-29/h4-12,14,29H,13H2,1-3H3,(H2,23,26)(H,24,25,28)/t14-/m0/s1.
What are the key properties of 3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?
3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide has a molecular weight of 439.47 g/mol, XLogP of 2.97, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide is sourced from PubChem (CID 59346898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).