ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6019612

Chemical ID:

6019612

Name [?]:

2-cyclopropylamino-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-thienylmethyl)acetamide

SMILES [?]:

COc1ccc(cc1OC)CCN(Cc2cccs2)C(=O)CNC3CC3

InChi [?]:

InChI=1/C20H26N2O3S/c1-24-18-8-5-15(12-19(18)25-2)9-10-22(14-17-4-3-11-26-17)20(23)13-21-16-6-7-16/h3-5,8,11-12,16,21H,6-7,9-10,13-14H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,10,17,16,5,25,26,4,11,12,18,7,22,14,6,24,15,3,8,20,23,13,21,2,9,19/E:(6,7)/rA:26nCOCCCCCCOCCCNCCCCCSCOCNCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s13;s14;d15;s16;d17;s15s18;s13;d20;s20;s22;s23;s24;s24s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₆N₂O₃S
All Atoms:	26
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	9.18454
Area:	626.767
Solvation:	-6.48464
Coulombic:	-39.781

Bond Count [?]

All:	28
Single:	22
Double:	6
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	374.498
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	1.88
LogP (Chemaxon):	2.08

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