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Chemical ID: 4198070

Chemical ID:

4198070

Name [?]:

N-(4-diethylaminophenyl)-2,5-dioxabicyclo[4.4.0]deca-7,9,11-triene-8-carboxamide

SMILES [?]:

CCN(CC)c1ccc(cc1)NC(=O)c2ccc3c(c2)OCCO3

InChi [?]:

InChI=1/C19H22N2O3/c1-3-21(4-2)16-8-6-15(7-9-16)20-19(22)14-5-10-17-18(13-14)24-12-11-23-17/h5-10,13H,3-4,11-12H2,1-2H3,(H,20,22)

InChi Info:

AuxInfo=1/1/N:1,5,2,4,16,8,10,7,11,17,23,22,20,15,9,6,18,19,13,12,3,14,24,21/E:(1,2)(3,4)(6,7)(8,9)/rA:24nCCNCCCCCCCCNCOCCCCCCOCCO/rB:s1;s2;s3;s4;s3;s6;d7;s8;d9;d6s10;s9;s12;d13;s13;s15;d16;s17;d18;d15s19;s19;s21;s22;s18s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₂N₂O₃
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	9.61658
Area:	540.252
Solvation:	-3.88971
Coulombic:	-43.8821

Bond Count [?]

All:	26
Single:	19
Double:	7
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	326.39
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	3.67
LogP (Chemaxon):	3.37

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