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Chemical ID: 4550167
Chemical ID:
4550167
Name [?]:
3-nitro-4-pyrrolidin-1-yl-N-(2-pyrrolidin-1-ylphenyl)-benzamide
SMILES [?]:
c1ccc(c(c1)NC(=O)c2ccc(c(c2)[N+](=O)[O-])N3CCCC3)N4CCCC4
InChi [?]:
InChI=1/C21H24N4O3/c26-21(22-17-7-1-2-8-18(17)23-11-3-4-12-23)16-9-10-19(20(15-16)25(27)28)24-13-5-6-14-24/h1-2,7-10,15H,3-6,11-14H2,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,2,26,27,21,22,6,3,11,12,25,28,20,23,15,10,5,4,13,14,8,7,24,19,16,9,17,18/E:(3,4)(5,6)(11,12)(13,14)(27,28)/CRV:25.5/rA:28nCCCCCCNCOCCCCCCN+OO-NCCCCNCCCC/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s10;d11;s12;d13;d10s14;s14;d16;s16;s13;s19;s20;s21;s19s22;s4;s24;s25;s26;s24s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H24N4O3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.53002 |
Area: | 589.454 |
Solvation: | -9.20633 |
Coulombic: | -44.6051 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 380.44 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.19 |
LogP (Chemaxon): | 4.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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