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Chemical ID: 5976720
Chemical ID:
5976720
Name [?]:
3-(1-adamantyl)-1-[4-dimethylamino-3-(1-piperidylcarbonyl)phenyl]-urea
SMILES [?]:
CN(C)c1ccc(cc1C(=O)N2CCCCC2)NC(=O)NC34CC5CC(C3)CC(C5)C4
InChi [?]:
InChI=1/C25H36N4O2/c1-28(2)22-7-6-20(13-21(22)23(30)29-8-4-3-5-9-29)26-24(31)27-25-14-17-10-18(15-25)12-19(11-17)16-25/h6-7,13,17-19H,3-5,8-12,14-16H2,1-2H3,(H2,26,27,31)
InChi Info:
AuxInfo=1/1/N:1,3,15,14,16,6,5,13,17,25,28,30,8,27,23,31,26,24,29,7,9,4,10,19,22,18,21,2,12,11,20/E:(1,2)(4,5)(8,9)(10,11,12)(14,15,16)(17,18,19)/rA:31nCNCCCCCCCCONCCCCCNCONCCCCCCCCCC/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s9;d10;s10;s12;s13;s14;s15;s12s16;s7;s18;d19;s19;s21;s22;s23;s24;s25;s22s26;s26;s28;s24s29;s22s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H36N4O2 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.9851 |
Area: | 623.46 |
Solvation: | -3.60141 |
Coulombic: | -57.7928 |
Bond Count [?]
All: | 35 |
Single: | 30 |
Double: | 5 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 424.579 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 4.41 |
LogP (Chemaxon): | 3.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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