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Chemical ID: 6631990

CCCCOc1ccc(cc1)C(=O)NCC(=O)NN=Cc2cccc(c2)OCC=C

Chemical ID:

6631990

Name [?]:

N-[(3-allyloxyphenyl)methyleneaminocarbamoylmethyl]-4-butoxy-benzamide

SMILES [?]:

CCCCOc1ccc(cc1)C(=O)NCC(=O)NN=Cc2cccc(c2)OCC=C

InChi [?]:

InChI=1/C23H27N3O4/c1-3-5-14-30-20-11-9-19(10-12-20)23(28)24-17-22(27)26-25-16-18-7-6-8-21(15-18)29-13-4-2/h4,6-12,15-16H,2-3,5,13-14,17H2,1H3,(H,24,28)(H,26,27)

InChi Info:

AuxInfo=1/1/N:1,30,2,29,3,23,22,24,8,10,7,11,28,4,26,20,15,21,9,6,25,16,12,14,19,18,17,13,27,5/E:(9,10)(11,12)/rA:30nCCCCOCCCCCCCONCCONNCCCCCCCOCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;s15;d16;s16;s18;w19;s20;s21;d22;s23;d24;d21s25;s25;s27;s28;d29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₇N₃O₄
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	11.3585
Area:	709.288
Solvation:	-6.37371
Coulombic:	-57.4713

Bond Count [?]

All:	31
Single:	21
Double:	10
Rotors:	14
Chiral:	1
Rigid Segments:	10

Chemical Properties

Molecular Weight:	409.478
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	4.96
LogP (Chemaxon):	3.61

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