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Chemical ID: 5845038

CCOc1cc(ccc1OC(=O)c2ccc(cc2)C)C=NNC(=O)CNc3ccccc3C

Chemical ID:

5845038

Name [?]:

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

SMILES [?]:

CCOc1cc(ccc1OC(=O)c2ccc(cc2)C)C=NNC(=O)CNc3ccccc3C

InChi [?]:

InChI=1/C26H27N3O4/c1-4-32-24-15-20(11-14-23(24)33-26(31)21-12-9-18(2)10-13-21)16-28-29-25(30)17-27-22-8-6-5-7-19(22)3/h5-16,27H,4,17H2,1-3H3,(H,29,30)

InChi Info:

AuxInfo=1/1/N:1,19,33,2,30,29,31,28,15,17,7,14,18,8,5,20,25,16,32,6,13,27,9,4,23,11,26,21,22,24,12,3,10/E:(9,10)(12,13)/rA:33nCCOCCCCCCOCOCCCCCCCCNNCOCNCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s16;s6;w20;s21;s22;d23;s23;s25;s26;s27;d28;s29;d30;d27s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₇N₃O₄
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	12.3213
Area:	728.622
Solvation:	-5.89426
Coulombic:	-59.0912

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	11
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	445.51
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	5.64
LogP (Chemaxon):	5.1

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