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Chemical ID: 6665309

Chemical ID:

6665309

Name [?]:

ethyl 4-[(3,4-dimethoxyphenyl)methylamino]benzoate

SMILES [?]:

CCOC(=O)c1ccc(cc1)NCc2ccc(c(c2)OC)OC

InChi [?]:

InChI=1/C18H21NO4/c1-4-23-18(20)14-6-8-15(9-7-14)19-12-13-5-10-16(21-2)17(11-13)22-3/h5-11,19H,4,12H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,23,21,2,15,7,11,8,10,16,19,13,14,6,9,17,18,4,12,5,22,20,3/E:(6,7)(8,9)/rA:23nCCOCOCCCCCCNCCCCCCCOCOC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s9;s12;s13;s14;d15;s16;d17;d14s18;s18;s20;s17;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₁NO₄
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	8.36971
Area:	554.381
Solvation:	-5.48981
Coulombic:	-46.5956

Bond Count [?]

All:	24
Single:	17
Double:	7
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	315.364
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	3.3
LogP (Chemaxon):	2.78

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