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Chemical ID: 7022353
Chemical ID:
7022353
Name [?]:
N-[5-[(4-diethylaminophenyl)methyleneaminocarbamoyl]-5-(1-piperidyl)pentyl]benzamide
SMILES [?]:
CCN(CC)c1ccc(cc1)C=NNC(=O)C(CCCCNC(=O)c2ccccc2)N3CCCCC3
InChi [?]:
InChI=1/C29H41N5O2/c1-3-33(4-2)26-18-16-24(17-19-26)23-31-32-29(36)27(34-21-11-6-12-22-34)15-9-10-20-30-28(35)25-13-7-5-8-14-25/h5,7-8,13-14,16-19,23,27H,3-4,6,9-12,15,20-22H2,1-2H3,(H,30,35)(H,32,36)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,28,34,27,29,19,20,33,35,26,30,18,8,10,7,11,21,32,36,12,9,25,6,17,23,15,22,13,14,3,31,24,16/E:(1,2)(3,4)(7,8)(11,12)(13,14)(16,17)(18,19)(21,22)/rA:36cCCNCCCCCCCCCNNCOCCCCCNCOCCCCCCNCCCCC/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: | C29H41N5O2 |
All Atoms: | 77 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.8786 |
Area: | 825.327 |
Solvation: | -5.75455 |
Coulombic: | -53.3905 |
Bond Count [?]
All: | 38 |
Single: | 29 |
Double: | 9 |
Rotors: | 15 |
Chiral: | 1 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 491.668 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 6.11 |
LogP (Chemaxon): | 4.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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