ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5872640

Chemical ID:

5872640

Name [?]:

2-butylamino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-ethanone

SMILES [?]:

CCCCNCC(=O)N1CCc2cc(c(cc2C1)OC)OC

InChi [?]:

InChI=1/C17H26N2O3/c1-4-5-7-18-11-17(20)19-8-6-13-9-15(21-2)16(22-3)10-14(13)12-19/h9-10,18H,4-8,11-12H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,22,20,2,3,11,4,10,13,16,6,18,12,17,14,15,7,5,9,8,21,19/rA:22nCCCCNCCONCCCCCCCCCOCOC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s10;s11;s12;d13;s14;d15;d12s16;s9s17;s15;s19;s14;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₂₆N₂O₃
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	7.18722
Area:	539.272
Solvation:	-6.29459
Coulombic:	-38.4227

Bond Count [?]

All:	23
Single:	19
Double:	4
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	306.4
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	1.61
LogP (Chemaxon):	1.43

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