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Chemical ID: 5413940
Chemical ID:
5413940
Name [?]:
N-[(3-methoxy-4-propoxy-phenyl)-(2-methylbenzoyl)amino-methyl]-2-methyl-benzamide
SMILES [?]:
CCCOc1ccc(cc1OC)C(NC(=O)c2ccccc2C)NC(=O)c3ccccc3C
InChi [?]:
InChI=1/C27H30N2O4/c1-5-16-33-23-15-14-20(17-24(23)32-4)25(28-26(30)21-12-8-6-10-18(21)2)29-27(31)22-13-9-7-11-19(22)3/h6-15,17,25H,5,16H2,1-4H3,(H,28,30)(H,29,31)
InChi Info:
AuxInfo=1/1/N:1,23,33,12,2,20,30,19,29,21,31,18,28,7,6,3,9,22,32,8,17,27,5,10,13,15,25,14,24,16,26,11,4/E:(2,3)(6,7)(8,9)(10,11)(12,13)(18,19)(21,22)(26,27)(28,29)(30,31)/gE:(1,2)/rA:33nCCCOCCCCCCOCCNCOCCCCCCCNCOCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;s11;s8;s13;s14;d15;s15;s17;d18;s19;d20;d17s21;s22;s13;s24;d25;s25;s27;d28;s29;d30;d27s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H30N2O4 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.1695 |
Area: | 701.397 |
Solvation: | -6.36548 |
Coulombic: | -60.552 |
Bond Count [?]
All: | 35 |
Single: | 24 |
Double: | 11 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 446.538 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 5.81 |
LogP (Chemaxon): | 5.06 |
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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