ethyl N-[6-(diethylamino)-2-methyl-3-pyridinyl]-N-[3-[[3-[[2-(2,4-dimethylphenoxy)acetyl]amino]benzoyl]amino]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-4-yl]carbamate

C39H40Cl3N7O6 — CID 21059157

IUPACethyl N-[6-(diethylamino)-2-methyl-3-pyridinyl]-N-[3-[[3-[[2-(2,4-dimethylphenoxy)acetyl]amino]benzoyl]amino]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-4-yl]carbamate
SMILESCCOC(=O)N(c1ccc(N(CC)CC)nc1C)C1C(=O)N(c2c(Cl)cc(Cl)cc2Cl)N=C1NC(=O)c1cccc(NC(=O)COc2ccc(C)cc2C)c1
InChIInChI=1S/C39H40Cl3N7O6/c1-7-47(8-2)32-16-14-30(24(6)43-32)48(39(53)54-9-3)35-36(46-49(38(35)52)34-28(41)19-26(40)20-29(34)42)45-37(51)25-11-10-12-27(18-25)44-33(50)21-55-31-15-13-22(4)17-23(31)5/h10-20,35H,7-9,21H2,1-6H3,(H,44,50)(H,45,46,51)
InChIKeyBFJNFOWENKRFOT-UHFFFAOYSA-N
MW809.15 g/mol
LogP7.95
Rot. Bonds12

About ethyl N-[6-(diethylamino)-2-methyl-3-pyridinyl]-N-[3-[[3-[[2-(2,4-dimethylphenoxy)acetyl]amino]benzoyl]amino]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-4-yl]carbamate

ethyl N-[6-(diethylamino)-2-methyl-3-pyridinyl]-N-[3-[[3-[[2-(2,4-dimethylphenoxy)acetyl]amino]benzoyl]amino]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-4-yl]carbamate (PubChem CID 21059157) has the molecular formula C39H40Cl3N7O6 and a molecular weight of 809.15 g/mol. Its IUPAC name is ethyl N-[6-(diethylamino)-2-methyl-3-pyridinyl]-N-[3-[[3-[[2-(2,4-dimethylphenoxy)acetyl]amino]benzoyl]amino]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-4-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[6-(diethylamino)-2-methyl-3-pyridinyl]-N-[3-[[3-[[2-(2,4-dimethylphenoxy)acetyl]amino]benzoyl]amino]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-4-yl]carbamate
PubChem CID21059157
Molecular FormulaC39H40Cl3N7O6
Molecular Weight809.15 g/mol
Exact Mass807.21
IUPAC Nameethyl N-[6-(diethylamino)-2-methyl-3-pyridinyl]-N-[3-[[3-[[2-(2,4-dimethylphenoxy)acetyl]amino]benzoyl]amino]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-4-yl]carbamate
SMILESCCOC(=O)N(c1ccc(N(CC)CC)nc1C)C1C(=O)N(c2c(Cl)cc(Cl)cc2Cl)N=C1NC(=O)c1cccc(NC(=O)COc2ccc(C)cc2C)c1
InChIInChI=1S/C39H40Cl3N7O6/c1-7-47(8-2)32-16-14-30(24(6)43-32)48(39(53)54-9-3)35-36(46-49(38(35)52)34-28(41)19-26(40)20-29(34)42)45-37(51)25-11-10-12-27(18-25)44-33(50)21-55-31-15-13-22(4)17-23(31)5/h10-20,35H,7-9,21H2,1-6H3,(H,44,50)(H,45,46,51)
InChIKeyBFJNFOWENKRFOT-UHFFFAOYSA-N
XLogP7.95
TPSA145.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.15
LogP ≤ 57.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl N-[6-(diethylamino)-2-methyl-3-pyridinyl]-N-[3-[[3-[[2-(2,4-dimethylphenoxy)acetyl]amino]benzoyl]amino]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-4-yl]carbamate with MolForge

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Related Compounds

1-chloro-4-methylbenzene;3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-N-[4-[(4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide;ethane;2-[N-ethyl-3-methyl-4-(methylideneamino)anilino]ethanol
CID 54240096
2-(2,4-dimethylphenoxy)-N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]acetamide
CID 22967776
3-[[2-(2,4-dichlorophenoxy)acetyl]amino]-N-(3-methylphenyl)benzamide
CID 11839533
3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-N-[(4R)-4-[(4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide
CID 99649711
3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-N-[4-(3-ethyl-4-methylpiperidin-1-yl)-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide
CID 21437152
N-butyl-3-[[2-(2,4-dimethylphenoxy)acetyl]amino]benzamide
CID 17196875
3-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N-(3-methylphenyl)benzamide
CID 26164499
2-(2,4-dimethylphenoxy)-N-[3-[[4-[(4-ethoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]acetamide
CID 135665971
3-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-N-ethyl-N-phenylbenzamide
CID 17221916
N-(3-bromophenyl)-2-(2,4-dimethylphenoxy)acetamide
CID 876443
3-[[2-(2-methylphenoxy)acetyl]amino]-N-(3-methylphenyl)benzamide
CID 26164549
3-[[2-(2,5-dimethylphenoxy)acetyl]amino]-N-(3-methylphenyl)benzamide
CID 26164583

Frequently Asked Questions

What is the IUPAC name of ethyl N-[6-(diethylamino)-2-methyl-3-pyridinyl]-N-[3-[[3-[[2-(2,4-dimethylphenoxy)acetyl]amino]benzoyl]amino]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-4-yl]carbamate?
The IUPAC name of ethyl N-[6-(diethylamino)-2-methyl-3-pyridinyl]-N-[3-[[3-[[2-(2,4-dimethylphenoxy)acetyl]amino]benzoyl]amino]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-4-yl]carbamate (CID 21059157) is ethyl N-[6-(diethylamino)-2-methyl-3-pyridinyl]-N-[3-[[3-[[2-(2,4-dimethylphenoxy)acetyl]amino]benzoyl]amino]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-4-yl]carbamate.
What is the SMILES notation for ethyl N-[6-(diethylamino)-2-methyl-3-pyridinyl]-N-[3-[[3-[[2-(2,4-dimethylphenoxy)acetyl]amino]benzoyl]amino]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-4-yl]carbamate?
The canonical SMILES for ethyl N-[6-(diethylamino)-2-methyl-3-pyridinyl]-N-[3-[[3-[[2-(2,4-dimethylphenoxy)acetyl]amino]benzoyl]amino]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-4-yl]carbamate is CCOC(=O)N(c1ccc(N(CC)CC)nc1C)C1C(=O)N(c2c(Cl)cc(Cl)cc2Cl)N=C1NC(=O)c1cccc(NC(=O)COc2ccc(C)cc2C)c1.
What is the InChIKey of ethyl N-[6-(diethylamino)-2-methyl-3-pyridinyl]-N-[3-[[3-[[2-(2,4-dimethylphenoxy)acetyl]amino]benzoyl]amino]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-4-yl]carbamate?
The InChIKey is BFJNFOWENKRFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40Cl3N7O6/c1-7-47(8-2)32-16-14-30(24(6)43-32)48(39(53)54-9-3)35-36(46-49(38(35)52)34-28(41)19-26(40)20-29(34)42)45-37(51)25-11-10-12-27(18-25)44-33(50)21-55-31-15-13-22(4)17-23(31)5/h10-20,35H,7-9,21H2,1-6H3,(H,44,50)(H,45,46,51).
What are the key properties of ethyl N-[6-(diethylamino)-2-methyl-3-pyridinyl]-N-[3-[[3-[[2-(2,4-dimethylphenoxy)acetyl]amino]benzoyl]amino]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-4-yl]carbamate?
ethyl N-[6-(diethylamino)-2-methyl-3-pyridinyl]-N-[3-[[3-[[2-(2,4-dimethylphenoxy)acetyl]amino]benzoyl]amino]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-4-yl]carbamate has a molecular weight of 809.15 g/mol, XLogP of 7.95, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[6-(diethylamino)-2-methyl-3-pyridinyl]-N-[3-[[3-[[2-(2,4-dimethylphenoxy)acetyl]amino]benzoyl]amino]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-4-yl]carbamate is sourced from PubChem (CID 21059157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).