N-[N-[2-(aminomethyl)-6-methyl-4-(trifluoromethyl)phenyl]-C-methylcarbonimidoyl]-3-[[bis(2-methoxyethyl)amino]methyl]-5-chloro-2-hydroxybenzamide;ethane

C27H38ClF3N4O4 — CID 171074395

IUPACN-[N-[2-(aminomethyl)-6-methyl-4-(trifluoromethyl)phenyl]-C-methylcarbonimidoyl]-3-[[bis(2-methoxyethyl)amino]methyl]-5-chloro-2-hydroxybenzamide;ethane
SMILESCC.COCCN(CCOC)Cc1cc(Cl)cc(C(=O)N/C(C)=N/c2c(C)cc(C(F)(F)F)cc2CN)c1O
InChIInChI=1S/C25H32ClF3N4O4.C2H6/c1-15-9-19(25(27,28)29)10-17(13-30)22(15)31-16(2)32-24(35)21-12-20(26)11-18(23(21)34)14-33(5-7-36-3)6-8-37-4;1-2/h9-12,34H,5-8,13-14,30H2,1-4H3,(H,31,32,35);1-2H3
InChIKeyZWAFKCFBGJBUAU-UHFFFAOYSA-N
MW575.07 g/mol
LogP5.43
Rot. Bonds11

About N-[N-[2-(aminomethyl)-6-methyl-4-(trifluoromethyl)phenyl]-C-methylcarbonimidoyl]-3-[[bis(2-methoxyethyl)amino]methyl]-5-chloro-2-hydroxybenzamide;ethane

N-[N-[2-(aminomethyl)-6-methyl-4-(trifluoromethyl)phenyl]-C-methylcarbonimidoyl]-3-[[bis(2-methoxyethyl)amino]methyl]-5-chloro-2-hydroxybenzamide;ethane (PubChem CID 171074395) has the molecular formula C27H38ClF3N4O4 and a molecular weight of 575.07 g/mol. Its IUPAC name is N-[N-[2-(aminomethyl)-6-methyl-4-(trifluoromethyl)phenyl]-C-methylcarbonimidoyl]-3-[[bis(2-methoxyethyl)amino]methyl]-5-chloro-2-hydroxybenzamide;ethane.

Molecular Properties

Compound NameN-[N-[2-(aminomethyl)-6-methyl-4-(trifluoromethyl)phenyl]-C-methylcarbonimidoyl]-3-[[bis(2-methoxyethyl)amino]methyl]-5-chloro-2-hydroxybenzamide;ethane
PubChem CID171074395
Molecular FormulaC27H38ClF3N4O4
Molecular Weight575.07 g/mol
Exact Mass574.25
IUPAC NameN-[N-[2-(aminomethyl)-6-methyl-4-(trifluoromethyl)phenyl]-C-methylcarbonimidoyl]-3-[[bis(2-methoxyethyl)amino]methyl]-5-chloro-2-hydroxybenzamide;ethane
SMILESCC.COCCN(CCOC)Cc1cc(Cl)cc(C(=O)N/C(C)=N/c2c(C)cc(C(F)(F)F)cc2CN)c1O
InChIInChI=1S/C25H32ClF3N4O4.C2H6/c1-15-9-19(25(27,28)29)10-17(13-30)22(15)31-16(2)32-24(35)21-12-20(26)11-18(23(21)34)14-33(5-7-36-3)6-8-37-4;1-2/h9-12,34H,5-8,13-14,30H2,1-4H3,(H,31,32,35);1-2H3
InChIKeyZWAFKCFBGJBUAU-UHFFFAOYSA-N
XLogP5.43
TPSA109.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.07
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[[bis(2-methoxyethyl)amino]methyl]-5-chloro-2-hydroxy-N-[4-methyl-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide
CID 171074399
3-[[bis(2-methoxyethyl)amino]methyl]-5-chloro-N-[4-(2,3-dimethyloctyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2-hydroxybenzamide
CID 171074157
N-[2-bromo-4-(trifluoromethyl)phenyl]-5-chloro-2-hydroxy-3-(2-methoxyethoxymethyl)benzamide
CID 176911559
5-chloro-N-[(2Z,4Z,6Z)-2-chloro-7-methyl-6-(trifluoromethyl)nona-2,4,6-trien-3-yl]-2-hydroxy-3-(2-methoxyethoxymethyl)benzamide
CID 171074614
1-[5-chloro-2-hydroxy-3-(2-methoxyethoxymethyl)phenyl]ethanone
CID 171074474
methyl 3-[[3-(aminomethyl)-2-fluorophenyl]methyl-(2-methoxyethyl)amino]propanoate
CID 107113550
ethane;N-(2-methoxyethyl)-N,2-dimethyl-4-(trifluoromethyl)aniline
CID 143095395
2-methoxy-N-[[2-methoxy-3-methyl-5-(trifluoromethyl)phenyl]methyl]-N-methylethanamine
CID 58563387
5-chloro-2-hydroxy-3-(3-methoxypropyl)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide
CID 171074266
2-[[bis(2-ethoxyethyl)amino]methyl]-4,6-dichlorophenol
CID 82966178
methyl 3-[(5-fluoro-2-methylphenyl)methyl-(2-methoxyethyl)amino]propanoate
CID 115970502
2-[(5-chloro-2-methoxyphenyl)methyl-(2-methoxyethyl)amino]acetamide
CID 56815803

Frequently Asked Questions

What is the IUPAC name of N-[N-[2-(aminomethyl)-6-methyl-4-(trifluoromethyl)phenyl]-C-methylcarbonimidoyl]-3-[[bis(2-methoxyethyl)amino]methyl]-5-chloro-2-hydroxybenzamide;ethane?
The IUPAC name of N-[N-[2-(aminomethyl)-6-methyl-4-(trifluoromethyl)phenyl]-C-methylcarbonimidoyl]-3-[[bis(2-methoxyethyl)amino]methyl]-5-chloro-2-hydroxybenzamide;ethane (CID 171074395) is N-[N-[2-(aminomethyl)-6-methyl-4-(trifluoromethyl)phenyl]-C-methylcarbonimidoyl]-3-[[bis(2-methoxyethyl)amino]methyl]-5-chloro-2-hydroxybenzamide;ethane.
What is the SMILES notation for N-[N-[2-(aminomethyl)-6-methyl-4-(trifluoromethyl)phenyl]-C-methylcarbonimidoyl]-3-[[bis(2-methoxyethyl)amino]methyl]-5-chloro-2-hydroxybenzamide;ethane?
The canonical SMILES for N-[N-[2-(aminomethyl)-6-methyl-4-(trifluoromethyl)phenyl]-C-methylcarbonimidoyl]-3-[[bis(2-methoxyethyl)amino]methyl]-5-chloro-2-hydroxybenzamide;ethane is CC.COCCN(CCOC)Cc1cc(Cl)cc(C(=O)N/C(C)=N/c2c(C)cc(C(F)(F)F)cc2CN)c1O.
What is the InChIKey of N-[N-[2-(aminomethyl)-6-methyl-4-(trifluoromethyl)phenyl]-C-methylcarbonimidoyl]-3-[[bis(2-methoxyethyl)amino]methyl]-5-chloro-2-hydroxybenzamide;ethane?
The InChIKey is ZWAFKCFBGJBUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClF3N4O4.C2H6/c1-15-9-19(25(27,28)29)10-17(13-30)22(15)31-16(2)32-24(35)21-12-20(26)11-18(23(21)34)14-33(5-7-36-3)6-8-37-4;1-2/h9-12,34H,5-8,13-14,30H2,1-4H3,(H,31,32,35);1-2H3.
What are the key properties of N-[N-[2-(aminomethyl)-6-methyl-4-(trifluoromethyl)phenyl]-C-methylcarbonimidoyl]-3-[[bis(2-methoxyethyl)amino]methyl]-5-chloro-2-hydroxybenzamide;ethane?
N-[N-[2-(aminomethyl)-6-methyl-4-(trifluoromethyl)phenyl]-C-methylcarbonimidoyl]-3-[[bis(2-methoxyethyl)amino]methyl]-5-chloro-2-hydroxybenzamide;ethane has a molecular weight of 575.07 g/mol, XLogP of 5.43, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-[2-(aminomethyl)-6-methyl-4-(trifluoromethyl)phenyl]-C-methylcarbonimidoyl]-3-[[bis(2-methoxyethyl)amino]methyl]-5-chloro-2-hydroxybenzamide;ethane is sourced from PubChem (CID 171074395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).