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Chemical ID: 5872767
Chemical ID:
5872767
Name [?]:
1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2-methoxyphenyl)methyl]-3-(1-naphthyl)urea
SMILES [?]:
COc1ccccc1CN(CCc2ccc(c(c2)OC)OC)C(=O)Nc3cccc4c3cccc4
InChi [?]:
InChI=1/C29H30N2O4/c1-33-26-14-7-5-10-23(26)20-31(18-17-21-15-16-27(34-2)28(19-21)35-3)29(32)30-25-13-8-11-22-9-4-6-12-24(22)25/h4-16,19H,17-18,20H2,1-3H3,(H,30,32)
InChi Info:
AuxInfo=1/1/N:1,22,20,34,6,33,5,28,35,7,29,32,27,4,14,15,12,11,18,9,13,30,8,31,26,3,16,17,23,25,10,24,2,21,19/rA:35nCOCCCCCCCNCCCCCCCCOCOCCONCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;s12;s13;d14;s15;d16;d13s17;s17;s19;s16;s21;s10;d23;s23;s25;s26;d27;s28;d29;d26s30;s31;d32;s33;s30d34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H30N2O4 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7257 |
Area: | 698.202 |
Solvation: | -6.72932 |
Coulombic: | -54.7436 |
Bond Count [?]
All: | 38 |
Single: | 26 |
Double: | 12 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 470.56 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.38 |
LogP (Chemaxon): | 5.64 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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