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Chemical ID: 7163448

Chemical ID:

7163448

Name [?]:

1-[(3-ethoxy-4-methoxy-phenyl)methyl]-4-isopropyl-2,3,5,6-tetrahydropyrazine

SMILES [?]:

CCOc1cc(ccc1OC)C[NH+]2CC[NH+](CC2)C(C)C

InChi [?]:

InChI=1/C17H28N2O2/c1-5-21-17-12-15(6-7-16(17)20-4)13-18-8-10-19(11-9-18)14(2)3/h6-7,12,14H,5,8-11,13H2,1-4H3/p+2

InChi Info:

AuxInfo=1/1/N:1,20,21,11,2,7,8,14,18,15,17,5,12,19,6,9,4,13,16,10,3/E:(2,3)(8,9)(10,11)/rA:21nCCOCCCCCCOCCN+CCN+CCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s6;s12;s13;s14;s15;s16;s13s17;s16;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₃₀N₂O₂₊₂
All Atoms:	51
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	-96.7154
Area:	510.535
Solvation:	-109.479
Coulombic:	101.387

Bond Count [?]

All:	22
Single:	19
Double:	3
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	294.432
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	2.28
LogP (Chemaxon):	2.33

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