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Chemical ID: 4755404
Chemical ID:
4755404
Name [?]:
3-(3-chloro-4-methyl-phenyl)-1-methyl-1-[2-(2-pyridyl)ethyl]urea
SMILES [?]:
Cc1ccc(cc1Cl)NC(=O)N(C)CCc2ccccn2
InChi [?]:
InChI=1/C16H18ClN3O/c1-12-6-7-14(11-15(12)17)19-16(21)20(2)10-8-13-5-3-4-9-18-13/h3-7,9,11H,8,10H2,1-2H3,(H,19,21)
InChi Info:
AuxInfo=1/1/N:1,13,18,19,17,3,4,15,20,14,6,2,16,5,7,10,8,21,9,12,11/rA:21nCCCCCCCClNCONCCCCCCCCN/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s10;s12;s12;s14;s15;s16;d17;s18;d19;d16s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H18ClN3O |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5826 |
Area: | 517.594 |
Solvation: | -2.35727 |
Coulombic: | -35.8759 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 303.786 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.61 |
LogP (Chemaxon): | 3.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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