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Chemical ID: 6019618

Chemical ID:

6019618

Name [?]:

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

SMILES [?]:

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

InChi [?]:

InChI=1/C20H26N2O3S/c1-4-10-21-14-20(23)22(15-17-6-5-12-26-17)11-9-16-7-8-18(24-2)19(13-16)25-3/h4-8,12-13,21H,1,9-11,14-15H2,2-3H3

InChi Info:

AuxInfo=1/0/N:26,1,10,25,17,16,5,4,11,24,12,18,7,22,14,6,15,3,8,20,23,13,21,2,9,19/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;d25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	9.16406
Area:	635.092
Solvation:	-6.71323
Coulombic:	-41.2655

Bond Count [?]

All:	27
Single:	20
Double:	7
Rotors:	12
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	374.498
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	1.96
LogP (Chemaxon):	2.42

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value