Chemical ID: 5933166

CCCCCNC(=O)c1ccc(o1)CN(Cc2ccc3c(c2)OCO3)Cc4ccc(c(c4)OC)OC
Chemical ID:
5933166
Name [?]:
5-[[benzo[1,3]dioxol-5-ylmethyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]-N-pentyl-furan-2-carboxamide
SMILES [?]:
CCCCCNC(=O)c1ccc(o1)CN(Cc2ccc3c(c2)OCO3)Cc4ccc(c(c4)OC)OC
InChi [?]:
InChI=1/C28H34N2O6/c1-4-5-6-13-29-28(31)25-12-9-22(36-25)18-30(16-20-7-10-23(32-2)26(14-20)33-3)17-21-8-11-24-27(15-21)35-19-34-24/h7-12,14-15H,4-6,13,16-19H2,1-3H3,(H,29,31)
InChi Info:
AuxInfo=1/1/N:1,36,34,2,3,4,28,18,11,29,19,10,5,32,22,26,16,14,24,27,17,12,30,20,9,31,21,7,6,15,8,35,33,25,23,13/rA:36cCCCCCNCOCCCCOCNCCCCCCCOCOCCCCCCCOCOC/rB:s1;s2;s3;s4;s5;s6;d7;s7;d9;s10;d11;s9s12;s12;s14;s15;s16;s17;d18;s19;d20;d17s21;s21;s23;s20s24;s15;s26;s27;d28;s29;d30;d27s31;s31;s33;s30;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C28H34N2O6
All Atoms:36
Heavy Atoms:36
Chiral Atoms:1
ZAP Information [?]
Total:11.2605
Area:790.951
Solvation:-8.51331
Coulombic:-67.0105
Bond Count [?]
All:39
Single:30
Double:9
Rotors:14
Chiral:0
Rigid Segments:10
Chemical Properties
Molecular Weight:494.579
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:4.55
LogP (Chemaxon):3.88

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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