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Chemical ID: 5505332

Chemical ID:

5505332

Name [?]:

N-butyl-N-phenyl-benzo[1,3]dioxole-5-carboxamide

SMILES [?]:

CCCCN(c1ccccc1)C(=O)c2ccc3c(c2)OCO3

InChi [?]:

InChI=1/C18H19NO3/c1-2-3-11-19(15-7-5-4-6-8-15)18(20)14-9-10-16-17(12-14)22-13-21-16/h4-10,12H,2-3,11,13H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,3,9,8,10,7,11,15,16,4,19,21,14,6,17,18,12,5,13,22,20/E:(5,6)(7,8)/rA:22nCCCCNCCCCCCCOCCCCCCOCO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s5;d12;s12;s14;d15;s16;d17;d14s18;s18;s20;s17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₉NO₃
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	8.96864
Area:	488.093
Solvation:	-3.23369
Coulombic:	-35.1597

Bond Count [?]

All:	24
Single:	17
Double:	7
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	297.348
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	4.24
LogP (Chemaxon):	3.76

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value