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Chemical ID: 5893658
Chemical ID:
5893658
Name [?]:
1-(4-ethylphenyl)-3-[4-(1-piperidyl)-3-pyrrolidin-1-ylcarbonyl-phenyl]-urea
SMILES [?]:
CCc1ccc(cc1)NC(=O)Nc2ccc(c(c2)C(=O)N3CCCC3)N4CCCCC4
InChi [?]:
InChI=1/C25H32N4O2/c1-2-19-8-10-20(11-9-19)26-25(31)27-21-12-13-23(28-14-4-3-5-15-28)22(18-21)24(30)29-16-6-7-17-29/h8-13,18H,2-7,14-17H2,1H3,(H2,26,27,31)
InChi Info:
AuxInfo=1/1/N:1,2,29,28,30,23,24,4,8,5,7,14,15,27,31,22,25,18,3,6,13,17,16,19,10,9,12,26,21,20,11/E:(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)/rA:31nCCCCCCCCNCONCCCCCCCONCCCCNCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s17;d19;s19;s21;s22;s23;s21s24;s16;s26;s27;s28;s29;s26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H32N4O2 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.6527 |
Area: | 661.164 |
Solvation: | -3.87635 |
Coulombic: | -57.4952 |
Bond Count [?]
All: | 34 |
Single: | 26 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 420.547 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 4.51 |
LogP (Chemaxon): | 4.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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