Chemical ID: 7133320

CCOc1cc(ccc1OC)C[NH+]2CCN(CC2)C(=O)Cc3ccccc3
Chemical ID:
7133320
Name [?]:
1-[4-[(3-ethoxy-4-methoxy-phenyl)methyl]-2,3,5,6-tetrahydropyrazin-1-yl]-2-phenyl-ethanone
SMILES [?]:
CCOc1cc(ccc1OC)C[NH+]2CCN(CC2)C(=O)Cc3ccccc3
InChi [?]:
InChI=1/C22H28N2O3/c1-3-27-21-15-19(9-10-20(21)26-2)17-23-11-13-24(14-12-23)22(25)16-18-7-5-4-6-8-18/h4-10,15H,3,11-14,16-17H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,11,2,25,24,26,23,27,7,8,14,18,15,17,5,21,12,22,6,9,4,19,13,16,20,10,3/E:(5,6)(7,8)(11,12)(13,14)/rA:27nCCOCCCCCCOCCN+CCNCCCOCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s6;s12;s13;s14;s15;s16;s13s17;s16;d19;s19;s21;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H29N2O3+
All Atoms:56
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:-23.2112
Area:611.34
Solvation:-38.4947
Coulombic:2.89795
Bond Count [?]
All:29
Single:22
Double:7
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:369.477
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:2.72
LogP (Chemaxon):2.72

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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