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Chemical ID: 5595796
Chemical ID:
5595796
Name [?]:
2-[(3-bromophenyl)carbamoylmethyl-ethyl-amino]-N-(4-methoxyphenyl)-acetamide
SMILES [?]:
CCN(CC(=O)Nc1ccc(cc1)OC)CC(=O)Nc2cccc(c2)Br
InChi [?]:
InChI=1/C19H22BrN3O3/c1-3-23(13-19(25)22-16-6-4-5-14(20)11-16)12-18(24)21-15-7-9-17(26-2)10-8-15/h4-11H,3,12-13H2,1-2H3,(H,21,24)(H,22,25)
InChi Info:
AuxInfo=1/1/N:1,15,2,22,23,21,9,13,10,12,25,4,16,24,8,20,11,5,17,26,7,19,3,6,18,14/E:(7,8)(9,10)/rA:26cCCNCCONCCCCCCOCCCONCCCCCCBr/rB:s1;s2;s3;s4;d5;s5;s7;s8;d9;s10;d11;d8s12;s11;s14;s3;s16;d17;s17;s19;s20;d21;s22;d23;d20s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H22BrN3O3 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.40715 |
Area: | 608.505 |
Solvation: | -5.80548 |
Coulombic: | -52.1614 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 420.3 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 2.68 |
LogP (Chemaxon): | 3.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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