N-[1-amino-2-[(4-methoxyphenyl)diazenyl]-3-oxo-3-(2,4,6-trichloroanilino)propylidene]-3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]benzamide

C41H45Cl3N6O5 — CID 22955761

IUPACN-[1-amino-2-[(4-methoxyphenyl)diazenyl]-3-oxo-3-(2,4,6-trichloroanilino)propylidene]-3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]benzamide
SMILESCCC(C)(C)c1ccc(OCC(=O)Nc2cccc(C(=O)/N=C(\N)C(/N=N/c3ccc(OC)cc3)C(=O)Nc3c(Cl)cc(Cl)cc3Cl)c2)c(C(C)(C)CC)c1
InChIInChI=1S/C41H45Cl3N6O5/c1-8-40(3,4)25-13-18-33(30(20-25)41(5,6)9-2)55-23-34(51)46-28-12-10-11-24(19-28)38(52)48-37(45)36(50-49-27-14-16-29(54-7)17-15-27)39(53)47-35-31(43)21-26(42)22-32(35)44/h10-22,36H,8-9,23H2,1-7H3,(H,46,51)(H,47,53)(H2,45,48,52)/b50-49+
InChIKeyBBOVNSXATJQCDH-BNEIJSFPSA-N
MW808.21 g/mol
LogP10.34
Rot. Bonds15

About N-[1-amino-2-[(4-methoxyphenyl)diazenyl]-3-oxo-3-(2,4,6-trichloroanilino)propylidene]-3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]benzamide

N-[1-amino-2-[(4-methoxyphenyl)diazenyl]-3-oxo-3-(2,4,6-trichloroanilino)propylidene]-3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]benzamide (PubChem CID 22955761) has the molecular formula C41H45Cl3N6O5 and a molecular weight of 808.21 g/mol. Its IUPAC name is N-[1-amino-2-[(4-methoxyphenyl)diazenyl]-3-oxo-3-(2,4,6-trichloroanilino)propylidene]-3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]benzamide.

Molecular Properties

Compound NameN-[1-amino-2-[(4-methoxyphenyl)diazenyl]-3-oxo-3-(2,4,6-trichloroanilino)propylidene]-3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]benzamide
PubChem CID22955761
Molecular FormulaC41H45Cl3N6O5
Molecular Weight808.21 g/mol
Exact Mass806.25
IUPAC NameN-[1-amino-2-[(4-methoxyphenyl)diazenyl]-3-oxo-3-(2,4,6-trichloroanilino)propylidene]-3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]benzamide
SMILESCCC(C)(C)c1ccc(OCC(=O)Nc2cccc(C(=O)/N=C(\N)C(/N=N/c3ccc(OC)cc3)C(=O)Nc3c(Cl)cc(Cl)cc3Cl)c2)c(C(C)(C)CC)c1
InChIInChI=1S/C41H45Cl3N6O5/c1-8-40(3,4)25-13-18-33(30(20-25)41(5,6)9-2)55-23-34(51)46-28-12-10-11-24(19-28)38(52)48-37(45)36(50-49-27-14-16-29(54-7)17-15-27)39(53)47-35-31(43)21-26(42)22-32(35)44/h10-22,36H,8-9,23H2,1-7H3,(H,46,51)(H,47,53)(H2,45,48,52)/b50-49+
InChIKeyBBOVNSXATJQCDH-BNEIJSFPSA-N
XLogP10.34
TPSA156.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.21
LogP ≤ 510.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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-[3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]phenyl]-2-methoxy-3-oxo-N-phenylpropanamide
CID 22765488
3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]-2-oxopropyl]-N-[4-[(4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide
CID 59819265
N-(3-acetylphenyl)-2-[4-(2-methylbutan-2-yl)phenoxy]acetamide
CID 17093218
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-methyl-3-[[2-[4-(2-methylbutan-2-yl)phenoxy]acetyl]amino]benzamide
CID 17233162
3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-N-[3-oxo-4-(2-oxo-1,3-oxazolidin-3-yl)-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]benzamide
CID 54425765
N-(3-acetylphenyl)-2-(2,4-ditert-butylphenoxy)acetamide
CID 17356505
3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-N-[4-[(1-decyl-3,5-dimethylpyrazol-4-yl)diazenyl]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]benzamide
CID 151250502
3-[[2-[4-(2-methylbutan-2-yl)phenoxy]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26167940
4-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]benzoyl cyanide
CID 56698539
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(2-methylphenyl)acetamide
CID 3587302

Frequently Asked Questions

What is the IUPAC name of N-[1-amino-2-[(4-methoxyphenyl)diazenyl]-3-oxo-3-(2,4,6-trichloroanilino)propylidene]-3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]benzamide?
The IUPAC name of N-[1-amino-2-[(4-methoxyphenyl)diazenyl]-3-oxo-3-(2,4,6-trichloroanilino)propylidene]-3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]benzamide (CID 22955761) is N-[1-amino-2-[(4-methoxyphenyl)diazenyl]-3-oxo-3-(2,4,6-trichloroanilino)propylidene]-3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]benzamide.
What is the SMILES notation for N-[1-amino-2-[(4-methoxyphenyl)diazenyl]-3-oxo-3-(2,4,6-trichloroanilino)propylidene]-3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]benzamide?
The canonical SMILES for N-[1-amino-2-[(4-methoxyphenyl)diazenyl]-3-oxo-3-(2,4,6-trichloroanilino)propylidene]-3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]benzamide is CCC(C)(C)c1ccc(OCC(=O)Nc2cccc(C(=O)/N=C(\N)C(/N=N/c3ccc(OC)cc3)C(=O)Nc3c(Cl)cc(Cl)cc3Cl)c2)c(C(C)(C)CC)c1.
What is the InChIKey of N-[1-amino-2-[(4-methoxyphenyl)diazenyl]-3-oxo-3-(2,4,6-trichloroanilino)propylidene]-3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]benzamide?
The InChIKey is BBOVNSXATJQCDH-BNEIJSFPSA-N. The full InChI is InChI=1S/C41H45Cl3N6O5/c1-8-40(3,4)25-13-18-33(30(20-25)41(5,6)9-2)55-23-34(51)46-28-12-10-11-24(19-28)38(52)48-37(45)36(50-49-27-14-16-29(54-7)17-15-27)39(53)47-35-31(43)21-26(42)22-32(35)44/h10-22,36H,8-9,23H2,1-7H3,(H,46,51)(H,47,53)(H2,45,48,52)/b50-49+.
What are the key properties of N-[1-amino-2-[(4-methoxyphenyl)diazenyl]-3-oxo-3-(2,4,6-trichloroanilino)propylidene]-3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]benzamide?
N-[1-amino-2-[(4-methoxyphenyl)diazenyl]-3-oxo-3-(2,4,6-trichloroanilino)propylidene]-3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]benzamide has a molecular weight of 808.21 g/mol, XLogP of 10.34, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-amino-2-[(4-methoxyphenyl)diazenyl]-3-oxo-3-(2,4,6-trichloroanilino)propylidene]-3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]benzamide is sourced from PubChem (CID 22955761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).