ChemDB: Chemical Search
Download
Chemical ID: 4574043
Chemical ID:
4574043
Name [?]:
N-(benzo[1,3]dioxol-5-ylmethyl)-N-[2-(4-isopropyl-2,2-dimethyl-tetrahydropyran-4-yl)ethyl]propanamide
SMILES [?]:
CCC(=O)N(CCC1(CCOC(C1)(C)C)C(C)C)Cc2ccc3c(c2)OCO3
InChi [?]:
InChI=1/C23H35NO4/c1-6-21(25)24(14-18-7-8-19-20(13-18)27-16-26-19)11-9-23(17(2)3)10-12-28-22(4,5)15-23/h7-8,13,17H,6,9-12,14-16H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,17,18,14,15,2,21,22,7,9,6,10,25,19,13,27,16,20,23,24,3,12,8,5,4,28,26,11/E:(2,3)(4,5)/rA:28cCCCONCCCCCOCCCCCCCCCCCCCCOCO/rB:s1;s2;d3;s3;s5;s6;s7;s8;s9;s10;s11;s8s12;s12;s12;s8;s16;s16;s5;s19;s20;d21;s22;d23;d20s24;s24;s26;s23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H35NO4 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.81184 |
Area: | 591.809 |
Solvation: | -4.98338 |
Coulombic: | -41.1441 |
Bond Count [?]
All: | 30 |
Single: | 26 |
Double: | 4 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 389.528 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 5.04 |
LogP (Chemaxon): | 3.78 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|