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Chemical ID: 7100648

Chemical ID:

7100648

Name [?]:

2-[4-(cyclohexylaminomethyl)phenoxy]-N-tert-butyl-acetamide

SMILES [?]:

CC(C)(C)NC(=O)COc1ccc(cc1)CNC2CCCCC2

InChi [?]:

InChI=1/C19H30N2O2/c1-19(2,3)21-18(22)14-23-17-11-9-15(10-12-17)13-20-16-7-5-4-6-8-16/h9-12,16,20H,4-8,13-14H2,1-3H3,(H,21,22)

InChi Info:

AuxInfo=1/1/N:1,3,4,21,20,22,19,23,12,14,11,15,16,8,13,18,10,6,2,17,5,7,9/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/rA:23nCCCCNCOCOCCCCCCCNCCCCCC/rB:s1;s2;s2;s2;s5;d6;s6;s8;s9;s10;d11;s12;d13;d10s14;s13;s16;s17;s18;s19;s20;s21;s18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₃₀N₂O₂
All Atoms:	53
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	10.0755
Area:	563.941
Solvation:	-4.023
Coulombic:	-38.2526

Bond Count [?]

All:	24
Single:	20
Double:	4
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	318.454
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	3.75
LogP (Chemaxon):	2.66

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