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Chemical ID: 6033166
Chemical ID:
6033166
Name [?]:
ethyl 1-[3-[benzyl-[(2,5-dimethyl-3-furyl)carbonyl]amino]propanoyl]piperidine-3-carboxylate
SMILES [?]:
CCOC(=O)C1CCCN(C1)C(=O)CCN(Cc2ccccc2)C(=O)c3cc(oc3C)C
InChi [?]:
InChI=1/C25H32N2O5/c1-4-31-25(30)21-11-8-13-26(17-21)23(28)12-14-27(16-20-9-6-5-7-10-20)24(29)22-15-18(2)32-19(22)3/h5-7,9-10,15,21H,4,8,11-14,16-17H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,32,31,2,21,20,22,8,19,23,7,14,9,15,27,17,11,28,30,18,6,26,12,24,4,10,16,13,25,5,3,29/E:(6,7)(9,10)/rA:32cCCOCOCCCCNCCOCCNCCCCCCCCOCCCOCCC/rB:s1;s2;s3;d4;s4;s6;s7;s8;s9;s6s10;s10;d12;s12;s14;s15;s16;s17;s18;d19;s20;d21;d18s22;s16;d24;s24;s26;d27;s28;d26s29;s30;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H32N2O5 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.7872 |
Area: | 705.371 |
Solvation: | -4.84709 |
Coulombic: | -58.0926 |
Bond Count [?]
All: | 34 |
Single: | 26 |
Double: | 8 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 440.532 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 2.49 |
LogP (Chemaxon): | 2.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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