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Chemical ID: 6652120

COc1cc(cc(c1OC)OC)C(=O)NCC(=O)NN=Cc2ccccc2OCC#C

Chemical ID:

6652120

Name [?]:

3,4,5-trimethoxy-N-[(2-prop-2-ynoxyphenyl)methyleneaminocarbamoylmethyl]benzamide

SMILES [?]:

COc1cc(cc(c1OC)OC)C(=O)NCC(=O)NN=Cc2ccccc2OCC#C

InChi [?]:

InChI=1/C22H23N3O6/c1-5-10-31-17-9-7-6-8-15(17)13-24-25-20(26)14-23-22(27)16-11-18(28-2)21(30-4)19(12-16)29-3/h1,6-9,11-13H,10,14H2,2-4H3,(H,23,27)(H,25,26)

InChi Info:

AuxInfo=1/1/N:31,1,12,10,30,24,25,23,26,29,4,6,21,16,22,5,27,3,7,17,8,13,15,20,19,18,14,2,11,9,28/E:(2,3)(11,12)(18,19)(28,29)/rA:31nCOCCCCCCOCOCCONCCONNCCCCCCCOCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;d13;s13;s15;s16;d17;s17;s19;w20;s21;s22;d23;s24;d25;d22s26;s27;s28;s29;t30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₃N₃O₆
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	7.50369
Area:	691.764
Solvation:	-9.7904
Coulombic:	-70.3822

Bond Count [?]

All:	32
Single:	22
Double:	9
Rotors:	12
Chiral:	1
Rigid Segments:	10

Chemical Properties

Molecular Weight:	425.435
H-Bond Donors:	2
H-Bond Acceptors:	9
XLogP:	2.69
LogP (Chemaxon):	1.43

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value