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Chemical ID: 3896301
Chemical ID:
3896301
Name [?]:
N-benzyl-2-phenethylamino-pyridine-3-carboxamide
SMILES [?]:
c1ccc(cc1)CCNc2c(cccn2)C(=O)NCc3ccccc3
InChi [?]:
InChI=1/C21H21N3O/c25-21(24-16-18-10-5-2-6-11-18)19-12-7-14-22-20(19)23-15-13-17-8-3-1-4-9-17/h1-12,14H,13,15-16H2,(H,22,23)(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,23,2,6,22,24,13,3,5,21,25,12,7,14,8,19,4,20,11,10,16,15,9,18,17/E:(3,4)(5,6)(8,9)(10,11)/rA:25nCCCCCCCCNCCCCCNCONCCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;d11;s12;d13;d10s14;s11;d16;s16;s18;s19;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21N3O |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.823 |
Area: | 581.349 |
Solvation: | -2.71071 |
Coulombic: | -42.2754 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 331.411 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 4.56 |
LogP (Chemaxon): | 4.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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