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Chemical ID: 5864206
Chemical ID:
5864206
Name [?]:
N-[4-(4-methylpiperazin-1-yl)phenyl]benzo[1,3]dioxole-5-carboxamide
SMILES [?]:
CN1CCN(CC1)c2ccc(cc2)NC(=O)c3ccc4c(c3)OCO4
InChi [?]:
InChI=1/C19H21N3O3/c1-21-8-10-22(11-9-21)16-5-3-15(4-6-16)20-19(23)14-2-7-17-18(12-14)25-13-24-17/h2-7,12H,8-11,13H2,1H3,(H,20,23)
InChi Info:
AuxInfo=1/1/N:1,18,10,12,9,13,19,3,7,4,6,22,24,17,11,8,20,21,15,14,2,5,16,25,23/E:(3,4)(5,6)(8,9)(10,11)/rA:25nCNCCNCCCCCCCCNCOCCCCCCOCO/rB:s1;s2;s3;s4;s5;s2s6;s5;s8;d9;s10;d11;d8s12;s11;s14;d15;s15;s17;d18;s19;d20;d17s21;s21;s23;s20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H21N3O3 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.0226 |
Area: | 541.332 |
Solvation: | -4.51071 |
Coulombic: | -48.0059 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 339.388 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.6 |
LogP (Chemaxon): | 2.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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