2-[4-[N-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]methoxy]-C-ethylcarbonimidoyl]phenoxy]-1-morpholin-4-ylethanone

C30H38N4O4 — CID 140667212

IUPAC2-[4-[N-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]methoxy]-C-ethylcarbonimidoyl]phenoxy]-1-morpholin-4-ylethanone
SMILESCCC(=NOCc1cc(C(C)(C)C)nn1-c1ccc(C)cc1)c1ccc(OCC(=O)N2CCOCC2)cc1
InChIInChI=1S/C30H38N4O4/c1-6-27(23-9-13-26(14-10-23)37-21-29(35)33-15-17-36-18-16-33)32-38-20-25-19-28(30(3,4)5)31-34(25)24-11-7-22(2)8-12-24/h7-14,19H,6,15-18,20-21H2,1-5H3
InChIKeyRGVUYEQWPUOARK-UHFFFAOYSA-N
MW518.66 g/mol
LogP5.05
Rot. Bonds9

About 2-[4-[N-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]methoxy]-C-ethylcarbonimidoyl]phenoxy]-1-morpholin-4-ylethanone

2-[4-[N-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]methoxy]-C-ethylcarbonimidoyl]phenoxy]-1-morpholin-4-ylethanone (PubChem CID 140667212) has the molecular formula C30H38N4O4 and a molecular weight of 518.66 g/mol. Its IUPAC name is 2-[4-[N-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]methoxy]-C-ethylcarbonimidoyl]phenoxy]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[4-[N-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]methoxy]-C-ethylcarbonimidoyl]phenoxy]-1-morpholin-4-ylethanone
PubChem CID140667212
Molecular FormulaC30H38N4O4
Molecular Weight518.66 g/mol
Exact Mass518.29
IUPAC Name2-[4-[N-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]methoxy]-C-ethylcarbonimidoyl]phenoxy]-1-morpholin-4-ylethanone
SMILESCCC(=NOCc1cc(C(C)(C)C)nn1-c1ccc(C)cc1)c1ccc(OCC(=O)N2CCOCC2)cc1
InChIInChI=1S/C30H38N4O4/c1-6-27(23-9-13-26(14-10-23)37-21-29(35)33-15-17-36-18-16-33)32-38-20-25-19-28(30(3,4)5)31-34(25)24-11-7-22(2)8-12-24/h7-14,19H,6,15-18,20-21H2,1-5H3
InChIKeyRGVUYEQWPUOARK-UHFFFAOYSA-N
XLogP5.05
TPSA78.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.66
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[(E)-C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-1-morpholin-4-ylethanone
CID 90021079
2-(4-methylphenoxy)-1-morpholin-4-ylethanone
CID 674914
2-[4-[C-ethyl-N-(pyridin-4-ylmethoxy)carbonimidoyl]phenoxy]-1-(4-phenylpiperazin-1-yl)ethanone
CID 140667173
1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 113076572
1-(6-azaspiro[2.5]octan-6-yl)-2-[4-[(E)-C-ethyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]phenoxy]ethanone
CID 90021317
2-(4-hydroxyphenoxy)-1-morpholin-4-ylethanone
CID 43143408
2-[4-[C-benzyl-N-[[4-(trifluoromethoxy)phenyl]methoxy]carbonimidoyl]phenoxy]-1-morpholin-4-ylethanone
CID 90020944
3-methoxy-N'-[2-(4-methylphenoxy)acetyl]-4-(2-morpholin-4-yl-2-oxoethoxy)benzohydrazide
CID 25163897
2-methyl-4-(2-morpholin-4-yl-2-oxoethoxy)benzenesulfonamide
CID 82915625
8-[2-[4-[(Z)-C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 72945008
8-[2-[4-[C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 90020741
2-(4-isocyanato-3-methylphenoxy)-1-morpholin-4-ylethanone
CID 169354502

Frequently Asked Questions

What is the IUPAC name of 2-[4-[N-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]methoxy]-C-ethylcarbonimidoyl]phenoxy]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[4-[N-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]methoxy]-C-ethylcarbonimidoyl]phenoxy]-1-morpholin-4-ylethanone (CID 140667212) is 2-[4-[N-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]methoxy]-C-ethylcarbonimidoyl]phenoxy]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[4-[N-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]methoxy]-C-ethylcarbonimidoyl]phenoxy]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[4-[N-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]methoxy]-C-ethylcarbonimidoyl]phenoxy]-1-morpholin-4-ylethanone is CCC(=NOCc1cc(C(C)(C)C)nn1-c1ccc(C)cc1)c1ccc(OCC(=O)N2CCOCC2)cc1.
What is the InChIKey of 2-[4-[N-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]methoxy]-C-ethylcarbonimidoyl]phenoxy]-1-morpholin-4-ylethanone?
The InChIKey is RGVUYEQWPUOARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O4/c1-6-27(23-9-13-26(14-10-23)37-21-29(35)33-15-17-36-18-16-33)32-38-20-25-19-28(30(3,4)5)31-34(25)24-11-7-22(2)8-12-24/h7-14,19H,6,15-18,20-21H2,1-5H3.
What are the key properties of 2-[4-[N-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]methoxy]-C-ethylcarbonimidoyl]phenoxy]-1-morpholin-4-ylethanone?
2-[4-[N-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]methoxy]-C-ethylcarbonimidoyl]phenoxy]-1-morpholin-4-ylethanone has a molecular weight of 518.66 g/mol, XLogP of 5.05, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[N-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]methoxy]-C-ethylcarbonimidoyl]phenoxy]-1-morpholin-4-ylethanone is sourced from PubChem (CID 140667212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).