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Chemical ID: 5794802

CCOc1cc(ccc1OC(=O)c2ccccc2)C=NNC(=O)CNc3ccccc3C

Chemical ID:

5794802

Name [?]:

[2-ethoxy-4-[[2-(o-tolylamino)acetyl]aminoiminomethyl]phenyl] benzoate

SMILES [?]:

CCOc1cc(ccc1OC(=O)c2ccccc2)C=NNC(=O)CNc3ccccc3C

InChi [?]:

InChI=1/C25H25N3O4/c1-3-31-23-15-19(13-14-22(23)32-25(30)20-10-5-4-6-11-20)16-27-28-24(29)17-26-21-12-8-7-9-18(21)2/h4-16,26H,3,17H2,1-2H3,(H,28,29)

InChi Info:

AuxInfo=1/1/N:1,32,2,16,15,17,29,28,30,14,18,27,7,8,5,19,24,31,6,13,26,9,4,22,11,25,20,21,23,12,3,10/E:(5,6)(10,11)/rA:32nCCOCCCCCCOCOCCCCCCCNNCOCNCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s6;w19;s20;s21;d22;s22;s24;s25;s26;d27;s28;d29;d26s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₅N₃O₄
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	11.7624
Area:	705.868
Solvation:	-5.88434
Coulombic:	-59.3415

Bond Count [?]

All:	34
Single:	22
Double:	12
Rotors:	11
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	431.484
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	5.2
LogP (Chemaxon):	4.63

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