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Chemical ID: 5894535
Chemical ID:
5894535
Name [?]:
5-(cyclohexylcarbamoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(tetrahydrofuran-2-ylmethyl)benzamide
SMILES [?]:
COc1ccccc1N2CCN(CC2)c3ccc(cc3C(=O)NCC4CCCO4)NC(=O)NC5CCCCC5
InChi [?]:
InChI=1/C30H41N5O4/c1-38-28-12-6-5-11-27(28)35-17-15-34(16-18-35)26-14-13-23(33-30(37)32-22-8-3-2-4-9-22)20-25(26)29(36)31-21-24-10-7-19-39-24/h5-6,11-14,20,22,24H,2-4,7-10,15-19,21H2,1H3,(H,31,36)(H2,32,33,37)
InChi Info:
AuxInfo=1/1/N:1,37,36,38,6,5,27,35,39,26,7,4,17,16,11,13,10,14,28,19,24,34,18,25,20,15,8,3,21,31,23,33,30,12,9,22,32,2,29/E:(3,4)(8,9)(15,16)(17,18)/rA:39cCOCCCCCCNCCNCCCCCCCCCONCCCCCONCONCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;s12;s9s13;s12;s15;d16;s17;d18;d15s19;s20;d21;s21;s23;s24;s25;s26;s27;s25s28;s18;s30;d31;s31;s33;s34;s35;s36;s37;s34s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H41N5O4 |
All Atoms: | 39 |
Heavy Atoms: | 39 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.9941 |
Area: | 814.139 |
Solvation: | -7.35937 |
Coulombic: | -83.4916 |
Bond Count [?]
All: | 43 |
Single: | 35 |
Double: | 8 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 535.678 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 9 |
XLogP: | 4.44 |
LogP (Chemaxon): | 4.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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