Chemical ID: 4534867

CCOc1cc(ccc1OC(=O)c2ccc(cc2)C)C=NNC(=O)CNc3c(cccc3C)C
Chemical ID:
4534867
Name [?]:
[4-[[2-(2,6-dimethylphenyl)aminoacetyl]aminoiminomethyl]-2-ethoxy-phenyl] 4-methylbenzoate
SMILES [?]:
CCOc1cc(ccc1OC(=O)c2ccc(cc2)C)C=NNC(=O)CNc3c(cccc3C)C
InChi [?]:
InChI=1/C27H29N3O4/c1-5-33-24-15-21(11-14-23(24)34-27(32)22-12-9-18(2)10-13-22)16-29-30-25(31)17-28-26-19(3)7-6-8-20(26)4/h6-16,28H,5,17H2,1-4H3,(H,30,31)
InChi Info:
AuxInfo=1/1/N:1,19,33,34,2,30,31,29,15,17,7,14,18,8,5,20,25,16,32,28,6,13,9,4,23,27,11,26,21,22,24,12,3,10/E:(3,4)(7,8)(9,10)(12,13)(19,20)/rA:34nCCOCCCCCCOCOCCCCCCCCNNCOCNCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s16;s6;w20;s21;s22;d23;s23;s25;s26;s27;d28;s29;d30;d27s31;s32;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H29N3O4
All Atoms:34
Heavy Atoms:34
Chiral Atoms:0
ZAP Information [?]
Total:12.4421
Area:743.18
Solvation:-6.13744
Coulombic:-58.3189
Bond Count [?]
All:36
Single:24
Double:12
Rotors:11
Chiral:1
Rigid Segments:8
Chemical Properties
Molecular Weight:459.537
H-Bond Donors:2
H-Bond Acceptors:7
XLogP:5.87
LogP (Chemaxon):5.56

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Descriptor Annotations

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