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Chemical ID: 5863269
Chemical ID:
5863269
Name [?]:
N-[4-(diethylaminomethyl)phenyl]benzo[1,3]dioxole-5-carboxamide
SMILES [?]:
CCN(CC)Cc1ccc(cc1)NC(=O)c2ccc3c(c2)OCO3
InChi [?]:
InChI=1/C19H22N2O3/c1-3-21(4-2)12-14-5-8-16(9-6-14)20-19(22)15-7-10-17-18(11-15)24-13-23-17/h5-11H,3-4,12-13H2,1-2H3,(H,20,22)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,8,12,17,9,11,18,21,6,23,7,16,10,19,20,14,13,3,15,24,22/E:(1,2)(3,4)(5,6)(8,9)/rA:24nCCNCCCCCCCCCNCOCCCCCCOCO/rB:s1;s2;s3;s4;s3;s6;s7;d8;s9;d10;d7s11;s10;s13;d14;s14;s16;d17;s18;d19;d16s20;s20;s22;s19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H22N2O3 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.80708 |
Area: | 550.734 |
Solvation: | -3.96128 |
Coulombic: | -42.9062 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 326.39 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.35 |
LogP (Chemaxon): | 3.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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