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Chemical ID: 3961157
Chemical ID:
3961157
Name [?]:
1-(4-methoxyphenyl)-3-(1-pyrrolidin-1-ylcarbonylcyclohexyl)-urea
SMILES [?]:
COc1ccc(cc1)NC(=O)NC2(CCCCC2)C(=O)N3CCCC3
InChi [?]:
InChI=1/C19H27N3O3/c1-25-16-9-7-15(8-10-16)20-18(24)21-19(11-3-2-4-12-19)17(23)22-13-5-6-14-22/h7-10H,2-6,11-14H2,1H3,(H2,20,21,24)
InChi Info:
AuxInfo=1/1/N:1,16,15,17,23,24,5,7,4,8,14,18,22,25,6,3,19,10,13,9,12,21,20,11,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:25nCOCCCCCCNCONCCCCCCCONCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;s14;s15;s16;s13s17;s13;d19;s19;s21;s22;s23;s21s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H27N3O3 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.83885 |
Area: | 539.189 |
Solvation: | -4.64087 |
Coulombic: | -58.2935 |
Bond Count [?]
All: | 27 |
Single: | 22 |
Double: | 5 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 345.436 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 2.23 |
LogP (Chemaxon): | 2.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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