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Chemical ID: 5902057

CCCCCC(=O)N1CCN(CC1)c2ccc(cc2)NC(=O)C34CC5CC(C3)CC(C5)C4

Chemical ID:

5902057

Name [?]:

N-[4-(4-hexanoylpiperazin-1-yl)phenyl]adamantane-1-carboxamide

SMILES [?]:

CCCCCC(=O)N1CCN(CC1)c2ccc(cc2)NC(=O)C34CC5CC(C3)CC(C5)C4

InChi [?]:

InChI=1/C27H39N3O2/c1-2-3-4-5-25(31)30-12-10-29(11-13-30)24-8-6-23(7-9-24)28-26(32)27-17-20-14-21(18-27)16-22(15-20)19-27/h6-9,20-22H,2-5,10-19H2,1H3,(H,28,32)

InChi Info:

AuxInfo=1/1/N:1,2,3,4,5,16,18,15,19,10,12,9,13,26,29,31,28,24,32,27,25,30,17,14,6,21,23,20,11,8,7,22/E:(6,7)(8,9)(10,11)(12,13)(14,15,16)(17,18,19)(20,21,22)/rA:32nCCCCCCONCCNCCCCCCCCNCOCCCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;s10;s11;s8s12;s11;s14;d15;s16;d17;d14s18;s17;s20;d21;s21;s23;s24;s25;s26;s23s27;s27;s29;s25s30;s23s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₉N₃O₂
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	13.5162
Area:	684.762
Solvation:	-3.60287
Coulombic:	-43.7897

Bond Count [?]

All:	36
Single:	31
Double:	5
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	437.618
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	5.84
LogP (Chemaxon):	5.08

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value