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Chemical ID: 6631801

CCCCOc1ccc(cc1)C(=O)NCC(=O)NN=Cc2ccc(cc2)OCC

Chemical ID:

6631801

Name [?]:

4-butoxy-N-[(4-ethoxyphenyl)methyleneaminocarbamoylmethyl]benzamide

SMILES [?]:

CCCCOc1ccc(cc1)C(=O)NCC(=O)NN=Cc2ccc(cc2)OCC

InChi [?]:

InChI=1/C22H27N3O4/c1-3-5-14-29-20-12-8-18(9-13-20)22(27)23-16-21(26)25-24-15-17-6-10-19(11-7-17)28-4-2/h6-13,15H,3-5,14,16H2,1-2H3,(H,23,27)(H,25,26)

InChi Info:

AuxInfo=1/1/N:1,29,2,28,3,22,26,8,10,23,25,7,11,4,20,15,21,9,24,6,16,12,14,19,18,17,13,27,5/E:(6,7)(8,9)(10,11)(12,13)/rA:29nCCCCOCCCCCCCONCCONNCCCCCCCOCC/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;s24;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₇N₃O₄
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	10.7601
Area:	687.443
Solvation:	-6.42598
Coulombic:	-55.685

Bond Count [?]

All:	30
Single:	21
Double:	9
Rotors:	13
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	397.468
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	4.77
LogP (Chemaxon):	3.21

Name Annotations

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

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