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Chemical ID: 5189945
Chemical ID:
5189945
Name [?]:
3-(3-methoxyphenyl)-1-[2-(methyl-phenyl-amino)ethyl]urea
SMILES [?]:
CN(CCNC(=O)Nc1cccc(c1)OC)c2ccccc2
InChi [?]:
InChI=1/C17H21N3O2/c1-20(15-8-4-3-5-9-15)12-11-18-17(21)19-14-7-6-10-16(13-14)22-2/h3-10,13H,11-12H2,1-2H3,(H2,18,19,21)
InChi Info:
AuxInfo=1/1/N:1,16,20,19,21,11,10,18,22,12,4,3,14,9,17,13,6,5,8,2,7,15/E:(4,5)(8,9)/rA:22cCNCCNCONCCCCCCOCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;d10;s11;d12;d9s13;s13;s15;s2;s17;d18;s19;d20;d17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H21N3O2 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.30487 |
Area: | 528.639 |
Solvation: | -3.91111 |
Coulombic: | -49.0664 |
Bond Count [?]
All: | 23 |
Single: | 16 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 299.368 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 2.85 |
LogP (Chemaxon): | 3.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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