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Chemical ID: 6558033
Chemical ID:
6558033
Name [?]:
[4-(isopropyl-phenyl-amino)phenyl]carbamoylmethyl 4-diethylaminobenzoate
SMILES [?]:
CCN(CC)c1ccc(cc1)C(=O)OCC(=O)Nc2ccc(cc2)N(c3ccccc3)C(C)C
InChi [?]:
InChI=1/C28H33N3O3/c1-5-30(6-2)24-16-12-22(13-17-24)28(33)34-20-27(32)29-23-14-18-26(19-15-23)31(21(3)4)25-10-8-7-9-11-25/h7-19,21H,5-6,20H2,1-4H3,(H,29,32)
InChi Info:
AuxInfo=1/1/N:1,5,33,34,2,4,29,28,30,27,31,8,10,20,24,7,11,21,23,15,32,9,19,6,26,22,16,12,18,3,25,17,13,14/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/rA:34nCCNCCCCCCCCCOOCCONCCCCCCNCCCCCCCCC/rB:s1;s2;s3;s4;s3;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;s15;d16;s16;s18;s19;d20;s21;d22;d19s23;s22;s25;s26;d27;s28;d29;d26s30;s25;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H33N3O3 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.6094 |
Area: | 745.203 |
Solvation: | -4.02065 |
Coulombic: | -54.6881 |
Bond Count [?]
All: | 36 |
Single: | 25 |
Double: | 11 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 459.58 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 6.41 |
LogP (Chemaxon): | 5.88 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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