ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5326776

Chemical ID:

5326776

Name [?]:

3-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2,6-dimethoxy-benzamide

SMILES [?]:

CCN1CCCC1CNC(=O)c2c(ccc(c2OC)Br)OC

InChi [?]:

InChI=1/C16H23BrN2O3/c1-4-19-9-5-6-11(19)10-18-16(20)14-13(21-2)8-7-12(17)15(14)22-3/h7-8,11H,4-6,9-10H2,1-3H3,(H,18,20)

InChi Info:

AuxInfo=1/1/N:1,22,19,2,5,6,15,14,4,8,7,16,13,12,17,10,20,9,3,11,21,18/rA:22cCCNCCCCCNCOCCCCCCOCBrOC/rB:s1;s2;s3;s4;s5;s3s6;s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s17;s18;s16;s13;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₂₃BrN₂O₃
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	2

ZAP Information [?]

Total:	8.74065
Area:	522.592
Solvation:	-4.32414
Coulombic:	-41.378

Bond Count [?]

All:	23
Single:	19
Double:	4
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	371.27
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	2.87
LogP (Chemaxon):	1.95

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