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Chemical ID: 7022279
Chemical ID:
7022279
Name [?]:
N-[5-[(4-diethylaminophenyl)methyleneaminocarbamoyl]-5-morpholino-pentyl]benzamide
SMILES [?]:
CCN(CC)c1ccc(cc1)C=NNC(=O)C(CCCCNC(=O)c2ccccc2)N3CCOCC3
InChi [?]:
InChI=1/C28H39N5O3/c1-3-32(4-2)25-15-13-23(14-16-25)22-30-31-28(35)26(33-18-20-36-21-19-33)12-8-9-17-29-27(34)24-10-6-5-7-11-24/h5-7,10-11,13-16,22,26H,3-4,8-9,12,17-21H2,1-2H3,(H,29,34)(H,31,35)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,28,27,29,19,20,26,30,18,8,10,7,11,21,32,36,33,35,12,9,25,6,17,23,15,22,13,14,3,31,24,16,34/E:(1,2)(3,4)(6,7)(10,11)(13,14)(15,16)(18,19)(20,21)/rA:36cCCNCCCCCCCCCNNCOCCCCCNCOCCCCCCNCCOCC/rB:s1;s2;s3;s4;s3;s6;d7;s8;d9;d6s10;s9;w12;s13;s14;d15;s15;s17;s18;s19;s20;s21;s22;d23;s23;s25;d26;s27;d28;d25s29;s17;s31;s32;s33;s34;s31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H39N5O3 |
All Atoms: | 75 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.503 |
Area: | 819.163 |
Solvation: | -6.97606 |
Coulombic: | -60.9677 |
Bond Count [?]
All: | 38 |
Single: | 29 |
Double: | 9 |
Rotors: | 15 |
Chiral: | 1 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 493.641 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 4.85 |
LogP (Chemaxon): | 3.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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