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Chemical ID: 5606818

Chemical ID:

5606818

Name [?]:

3-azepan-1-yl-N-(2,4,6-trimethylphenyl)-propanamide

SMILES [?]:

Cc1cc(c(c(c1)C)NC(=O)CCN2CCCCCC2)C

InChi [?]:

InChI=1/C18H28N2O/c1-14-12-15(2)18(16(3)13-14)19-17(21)8-11-20-9-6-4-5-7-10-20/h12-13H,4-11H2,1-3H3,(H,19,21)

InChi Info:

AuxInfo=1/1/N:1,8,21,17,18,16,19,12,15,20,13,7,3,2,6,4,10,5,9,14,11/E:(2,3)(4,5)(6,7)(9,10)(12,13)(15,16)/rA:21nCCCCCCCCNCOCCNCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s10;s12;s13;s14;s15;s16;s17;s18;s14s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₈N₂O
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	10.1589
Area:	500.686
Solvation:	-2.3582
Coulombic:	-25.1673

Bond Count [?]

All:	22
Single:	18
Double:	4
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	288.428
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	3.07
LogP (Chemaxon):	2.64

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