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Chemical ID: 4933202

Chemical ID:

4933202

Name [?]:

methyl 4-[(2,5-dimethoxyphenyl)methylamino]benzoate

SMILES [?]:

COc1ccc(c(c1)CNc2ccc(cc2)C(=O)OC)OC

InChi [?]:

InChI=1/C17H19NO4/c1-20-15-8-9-16(21-2)13(10-15)11-18-14-6-4-12(5-7-14)17(19)22-3/h4-10,18H,11H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,22,20,13,15,12,16,4,5,8,9,14,7,11,3,6,17,10,18,2,21,19/E:(4,5)(6,7)/rA:22nCOCCCCCCCNCCCCCCCOOCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s10;s11;d12;s13;d14;d11s15;s14;d17;s17;s19;s6;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₉NO₄
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	8.16118
Area:	522.177
Solvation:	-4.89325
Coulombic:	-46.0183

Bond Count [?]

All:	23
Single:	16
Double:	7
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	301.337
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	3.14
LogP (Chemaxon):	2.44

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