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Chemical ID: 4602644
Chemical ID:
4602644
Name [?]:
4-(benzyl-methyl-amino)-1-[4-[4-(benzyl-methyl-amino)butanoyl]phenyl]-butan-1-one
SMILES [?]:
CN(CCCC(=O)c1ccc(cc1)C(=O)CCCN(C)Cc2ccccc2)Cc3ccccc3
InChi [?]:
InChI=1/C30H36N2O2/c1-31(23-25-11-5-3-6-12-25)21-9-15-29(33)27-17-19-28(20-18-27)30(34)16-10-22-32(2)24-26-13-7-4-8-14-26/h3-8,11-14,17-20H,9-10,15-16,21-24H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,20,32,25,31,33,24,26,4,17,30,34,23,27,5,16,9,13,10,12,3,18,28,21,29,22,8,11,6,14,2,19,7,15/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18,19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)/rA:34cCNCCCCOCCCCCCCOCCCNCCCCCCCCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s6;s8;d9;s10;d11;d8s12;s11;d14;s14;s16;s17;s18;s19;s19;s21;s22;d23;s24;d25;d22s26;s2;s28;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H36N2O2 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 14.5557 |
Area: | 783.774 |
Solvation: | -5.03868 |
Coulombic: | -28.7975 |
Bond Count [?]
All: | 36 |
Single: | 25 |
Double: | 11 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 456.619 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.2 |
LogP (Chemaxon): | 4.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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