ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7270329

Chemical ID:

7270329

Name [?]:

N-[(4-hydroxy-3,5-dimethyl-phenyl)methyl]-2-(4-methyl-1-piperidyl)-acetamide

SMILES [?]:

Cc1cc(cc(c1O)C)CNC(=O)CN2CCC(CC2)C

InChi [?]:

InChI=1/C17H26N2O2/c1-12-4-6-19(7-5-12)11-16(20)18-10-15-8-13(2)17(21)14(3)9-15/h8-9,12,21H,4-7,10-11H2,1-3H3,(H,18,20)

InChi Info:

AuxInfo=1/1/N:21,1,9,17,19,16,20,3,5,10,14,18,2,6,4,12,7,11,15,13,8/E:(2,3)(4,5)(6,7)(8,9)(13,14)/rA:21nCCCCCCCOCCNCOCNCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s4;s10;s11;d12;s12;s14;s15;s16;s17;s18;s15s19;s18;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₂₆N₂O₂
All Atoms:	47
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	9.54501
Area:	517.452
Solvation:	-3.39128
Coulombic:	-42.3791

Bond Count [?]

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

Chemical Properties

Molecular Weight:	290.401
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	2.36
LogP (Chemaxon):	2.56

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