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Chemical ID: 7020118
Chemical ID:
7020118
Name [?]:
N-[(4-butoxyphenyl)-(2-methylbenzoyl)amino-methyl]-2-methyl-benzamide
SMILES [?]:
CCCCOc1ccc(cc1)C(NC(=O)c2ccccc2C)NC(=O)c3ccccc3C
InChi [?]:
InChI=1/C27H30N2O3/c1-4-5-18-32-22-16-14-21(15-17-22)25(28-26(30)23-12-8-6-10-19(23)2)29-27(31)24-13-9-7-11-20(24)3/h6-17,25H,4-5,18H2,1-3H3,(H,28,30)(H,29,31)
InChi Info:
AuxInfo=1/1/N:1,22,32,2,3,19,29,18,28,20,30,17,27,8,10,7,11,4,21,31,9,6,16,26,12,14,24,13,23,15,25,5/E:(2,3)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20)(23,24)(26,27)(28,29)(30,31)/gE:(1,2)/rA:32nCCCCOCCCCCCCNCOCCCCCCCNCOCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;s12;s13;d14;s14;s16;d17;s18;d19;d16s20;s21;s12;s23;d24;s24;s26;d27;s28;d29;d26s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H30N2O3 |
All Atoms: | 62 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.2071 |
Area: | 699.643 |
Solvation: | -4.28394 |
Coulombic: | -54.7698 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 430.539 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 6.73 |
LogP (Chemaxon): | 5.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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