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Chemical ID: 5863269

Chemical ID:

5863269

Name [?]:

N-[4-(diethylaminomethyl)phenyl]benzo[1,3]dioxole-5-carboxamide

SMILES [?]:

CCN(CC)Cc1ccc(cc1)NC(=O)c2ccc3c(c2)OCO3

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,5,2,4,8,12,17,9,11,18,21,6,23,7,16,10,19,20,14,13,3,15,24,22/E:(1,2)(3,4)(5,6)(8,9)/rA:24nCCNCCCCCCCCCNCOCCCCCCOCO/rB:s1;s2;s3;s4;s3;s6;s7;d8;s9;d10;d7s11;s10;s13;d14;s14;s16;d17;s18;d19;d16s20;s20;s22;s19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	9.80708
Area:	550.734
Solvation:	-3.96128
Coulombic:	-42.9062

Bond Count [?]

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

Chemical Properties

Molecular Weight:	326.39
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	3.35
LogP (Chemaxon):	3.36

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