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Chemical ID: 3965803
Chemical ID:
3965803
Name [?]:
benzyl [1-(1-formylpentylcarbamoyl)-3-methyl-butyl]aminoformate
SMILES [?]:
CCCCC(C=O)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
InChi [?]:
InChI=1/C20H30N2O4/c1-4-5-11-17(13-23)21-19(24)18(12-15(2)3)22-20(25)26-14-16-9-7-6-8-10-16/h6-10,13,15,17-18H,4-5,11-12,14H2,1-3H3,(H,21,24)(H,22,25)
InChi Info:
AuxInfo=1/1/N:1,14,15,2,3,24,23,25,22,26,4,12,6,20,13,21,5,11,9,17,8,16,7,10,18,19/E:(2,3)(7,8)(9,10)/rA:26cCCCCCCONCOCCCCCNCOOCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s5;s8;d9;s9;s11;s12;s13;s13;s11;s16;d17;s17;s19;s20;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H30N2O4 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 11.3273 |
Area: | 624.765 |
Solvation: | -4.29182 |
Coulombic: | -64.0162 |
Bond Count [?]
All: | 26 |
Single: | 20 |
Double: | 6 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 362.463 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 4.54 |
LogP (Chemaxon): | 3.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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