Chemical ID: 3965807

CN(C)C(=O)COC(=O)Cc1ccc(cc1)OC(=O)c2ccc(cc2)NC(=N)N
Chemical ID:
3965807
Name [?]:
[4-(dimethylcarbamoylmethoxycarbonylmethyl)phenyl] 4-guanidinobenzoate
SMILES [?]:
CN(C)C(=O)COC(=O)Cc1ccc(cc1)OC(=O)c2ccc(cc2)NC(=N)N
InChi [?]:
InChI=1/C20H22N4O5/c1-24(2)17(25)12-28-18(26)11-13-3-9-16(10-4-13)29-19(27)14-5-7-15(8-6-14)23-20(21)22/h3-10H,11-12H2,1-2H3,(H4,21,22,23)
InChi Info:
AuxInfo=1/1/N:1,3,12,16,21,25,22,24,13,15,10,6,11,20,23,14,4,8,18,27,28,29,26,2,5,9,19,7,17/E:(1,2)(3,4)(5,6)(7,8)(9,10)(21,22)/rA:29nCNCCOCOCOCCCCCCCOCOCCCCCCNCNN/rB:s1;s2;s2;d4;s4;s6;s7;d8;s8;s10;s11;d12;s13;d14;d11s15;s14;s17;d18;s18;s20;d21;s22;d23;d20s24;s23;s26;w27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H22N4O5
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:10.9511
Area:659.606
Solvation:-5.53906
Coulombic:-92.6695
Bond Count [?]
All:30
Single:20
Double:10
Rotors:11
Chiral:1
Rigid Segments:8
Chemical Properties
Molecular Weight:398.413
H-Bond Donors:4
H-Bond Acceptors:9
XLogP:1.95
LogP (Chemaxon):1.51

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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