Chemical ID: 4562014

Cc1c(nc2c(n1)nc(n2C)NCCc3ccc(c(c3)OC)OC)C
Chemical ID:
4562014
Name [?]:
N-[2-(3,4-dimethoxyphenyl)ethyl]-3,4,9-trimethyl-2,5,7,9-tetrazabicyclo[4.3.0]nona-2,4,7,10-tetraen-8-amine
SMILES [?]:
Cc1c(nc2c(n1)nc(n2C)NCCc3ccc(c(c3)OC)OC)C
InChi [?]:
InChI=1/C18H23N5O2/c1-11-12(2)21-17-16(20-11)22-18(23(17)3)19-9-8-13-6-7-14(24-4)15(10-13)25-5/h6-7,10H,8-9H2,1-5H3,(H,19,20,22)
InChi Info:
AuxInfo=1/1/N:1,25,11,24,22,16,17,14,13,20,2,3,15,18,19,6,5,9,12,7,4,8,10,23,21/rA:25nCCCNCCNNCNCNCCCCCCCCOCOCC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s5s9;s10;s9;s12;s13;s14;s15;d16;s17;d18;d15s19;s19;s21;s18;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H23N5O2
All Atoms:25
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:8.74997
Area:572.169
Solvation:-5.55427
Coulombic:-50.4153
Bond Count [?]
All:27
Single:20
Double:7
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:341.408
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:3.26
LogP (Chemaxon):2.41

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