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Chemical ID: 5902748
Chemical ID:
5902748
Name [?]:
N-ethyl-4-[4-[(3-methoxyphenyl)carbamoylamino]phenyl]-piperazine-1-carboxamide
SMILES [?]:
CCNC(=O)N1CCN(CC1)c2ccc(cc2)NC(=O)Nc3cccc(c3)OC
InChi [?]:
InChI=1/C21H27N5O3/c1-3-22-21(28)26-13-11-25(12-14-26)18-9-7-16(8-10-18)23-20(27)24-17-5-4-6-19(15-17)29-2/h4-10,15H,3,11-14H2,1-2H3,(H,22,28)(H2,23,24,27)
InChi Info:
AuxInfo=1/1/N:1,29,2,24,23,25,14,16,13,17,8,10,7,11,27,15,22,12,26,19,4,3,18,21,9,6,20,5,28/E:(7,8)(9,10)(11,12)(13,14)/rA:29nCCNCONCCNCCCCCCCCNCONCCCCCCOC/rB:s1;s2;s3;d4;s4;s6;s7;s8;s9;s6s10;s9;s12;d13;s14;d15;d12s16;s15;s18;d19;s19;s21;s22;d23;s24;d25;d22s26;s26;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H27N5O3 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.1054 |
Area: | 641.185 |
Solvation: | -4.92421 |
Coulombic: | -77.3522 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 8 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 397.471 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 8 |
XLogP: | 2.1 |
LogP (Chemaxon): | 2.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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