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Chemical ID: 7090889

Chemical ID:

7090889

Name [?]:

4-[2-(4-methylphenoxy)acetyl]piperazine-1-carboxamidine

SMILES [?]:

Cc1ccc(cc1)OCC(=O)N2CCN(CC2)C(=N)N

InChi [?]:

InChI=1/C14H20N4O2/c1-11-2-4-12(5-3-11)20-10-13(19)17-6-8-18(9-7-17)14(15)16/h2-5H,6-10H2,1H3,(H3,15,16)

InChi Info:

AuxInfo=1/1/N:1,3,7,4,6,13,17,14,16,9,2,5,10,18,19,20,12,15,11,8/E:(2,3)(4,5)(6,7)(8,9)(15,16)/rA:20nCCCCCCCOCCONCCNCCCNN/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s10;s12;s13;s14;s15;s12s16;s15;w18;s18;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₂₀N₄O₂
All Atoms:	40
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	7.13626
Area:	480.905
Solvation:	-4.88636
Coulombic:	-57.4801

Bond Count [?]

All:	21
Single:	16
Double:	5
Rotors:	5
Chiral:	1
Rigid Segments:	5

Chemical Properties

Molecular Weight:	276.334
H-Bond Donors:	3
H-Bond Acceptors:	6
XLogP:	1.65
LogP (Chemaxon):	1.06

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value