ChemDB: Chemical Search
Download
Chemical ID: 5934250
Chemical ID:
5934250
Name [?]:
N-butyl-2-chloro-N-[(1-methylpyrrol-2-yl)methyl]benzamide
SMILES [?]:
CCCCN(Cc1cccn1C)C(=O)c2ccccc2Cl
InChi [?]:
InChI=1/C17H21ClN2O/c1-3-4-12-20(13-14-8-7-11-19(14)2)17(21)15-9-5-6-10-16(15)18/h5-11H,3-4,12-13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,12,2,3,17,18,9,8,16,19,10,4,6,7,15,20,13,21,11,5,14/rA:21nCCCCNCCCCCNCCOCCCCCCCl/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;s7s10;s11;s5;d13;s13;s15;d16;s17;d18;d15s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H21ClN2O |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.71167 |
Area: | 481.355 |
Solvation: | -2.32219 |
Coulombic: | -24.8525 |
Bond Count [?]
All: | 22 |
Single: | 16 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 304.814 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.36 |
LogP (Chemaxon): | 3.71 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|