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Chemical ID: 6661001

Chemical ID:

6661001

Name [?]:

4-(2-hydroxyethyl)-N-(4-isopropylphenyl)-piperazine-1-carboxamide

SMILES [?]:

CC(C)c1ccc(cc1)NC(=O)N2CCN(CC2)CCO

InChi [?]:

InChI=1/C16H25N3O2/c1-13(2)14-3-5-15(6-4-14)17-16(21)19-9-7-18(8-10-19)11-12-20/h3-6,13,20H,7-12H2,1-2H3,(H,17,21)

InChi Info:

AuxInfo=1/1/N:1,3,5,9,6,8,15,17,14,18,19,20,2,4,7,11,10,16,13,21,12/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:21nCCCCCCCCCNCONCCNCCCCO/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;s13;s14;s15;s16;s13s17;s16;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₂₅N₃O₂
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	8.69603
Area:	507.74
Solvation:	-3.99748
Coulombic:	-51.2197

Bond Count [?]

All:	22
Single:	18
Double:	4
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	291.389
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	1.4
LogP (Chemaxon):	2.15

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