Chemical ID: 7423489

CN1CCN(CC1)c2ccc(cc2NC(=O)c3cc(cc(c3OC)Cl)Cl)C(=O)OC
Chemical ID:
7423489
Name [?]:
methyl 3-(3,5-dichloro-2-methoxy-benzoyl)amino-4-(4-methylpiperazin-1-yl)-benzoate
SMILES [?]:
CN1CCN(CC1)c2ccc(cc2NC(=O)c3cc(cc(c3OC)Cl)Cl)C(=O)OC
InChi [?]:
InChI=1/C21H23Cl2N3O4/c1-25-6-8-26(9-7-25)18-5-4-13(21(28)30-3)10-17(18)24-20(27)15-11-14(22)12-16(23)19(15)29-2/h4-5,10-12H,6-9H2,1-3H3,(H,24,27)
InChi Info:
AuxInfo=1/1/N:1,24,30,10,9,3,7,4,6,12,18,20,11,19,17,21,13,8,22,15,27,26,25,14,2,5,16,28,23,29/E:(6,7)(8,9)/rA:30nCNCCNCCCCCCCCNCOCCCCCCOCClClCOOC/rB:s1;s2;s3;s4;s5;s2s6;s5;s8;d9;s10;d11;d8s12;s13;s14;d15;s15;s17;d18;s19;d20;d17s21;s22;s23;s21;s19;s11;d27;s27;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H23Cl2N3O4
All Atoms:53
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:11.5404
Area:666.284
Solvation:-5.11671
Coulombic:-58.8344
Bond Count [?]
All:32
Single:24
Double:8
Rotors:7
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:452.331
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:3.94
LogP (Chemaxon):3.5

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue