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Chemical ID: 4821125

Chemical ID:

4821125

Name [?]:

N-(benzo[1,3]dioxol-5-ylmethyleneamino)-4-propoxy-benzamide

SMILES [?]:

CCCOc1ccc(cc1)C(=O)NN=Cc2ccc3c(c2)OCO3

InChi [?]:

InChI=1/C18H18N2O4/c1-2-9-22-15-6-4-14(5-7-15)18(21)20-19-11-13-3-8-16-17(10-13)24-12-23-16/h3-8,10-11H,2,9,12H2,1H3,(H,20,21)

InChi Info:

AuxInfo=1/1/N:1,2,17,7,9,6,10,18,3,21,15,23,16,8,5,19,20,11,14,13,12,4,24,22/E:(4,5)(6,7)/rA:24nCCCOCCCCCCCONNCCCCCCCOCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;w14;s15;s16;d17;s18;d19;d16s20;s20;s22;s19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₈N₂O₄
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	7.88248
Area:	541.078
Solvation:	-5.64448
Coulombic:	-43.1801

Bond Count [?]

All:	26
Single:	18
Double:	8
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	326.347
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.45
LogP (Chemaxon):	3.49

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