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Chemical ID: 7378789

Chemical ID:

7378789

Name [?]:

methyl 3-[3-(4-ethylpiperazin-1-yl)-2-hydroxy-propoxy]benzoate

SMILES [?]:

CCN1CCN(CC1)CC(COc2cccc(c2)C(=O)OC)O

InChi [?]:

InChI=1/C17H26N2O4/c1-3-18-7-9-19(10-8-18)12-15(20)13-23-16-6-4-5-14(11-16)17(21)22-2/h4-6,11,15,20H,3,7-10,12-13H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,22,2,15,16,14,4,8,5,7,18,9,11,17,10,13,19,3,6,23,20,21,12/E:(7,8)(9,10)/rA:23cCCNCCNCCCCCOCCCCCCCOOCO/rB:s1;s2;s3;s4;s5;s6;s3s7;s6;s9;s10;s11;s12;s13;d14;s15;d16;d13s17;s17;d19;s19;s21;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₂₆N₂O₄
All Atoms:	49
Heavy Atoms:	23
Chiral Atoms:	1

ZAP Information [?]

Total:	8.20306
Area:	560.47
Solvation:	-5.80869
Coulombic:	-52.5439

Bond Count [?]

All:	24
Single:	20
Double:	4
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	322.399
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	1.12
LogP (Chemaxon):	1.09

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