ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6661007

Chemical ID:

6661007

Name [?]:

N-(4-isopropylphenyl)-4-phenyl-piperazine-1-carboxamide

SMILES [?]:

CC(C)c1ccc(cc1)NC(=O)N2CCN(CC2)c3ccccc3

InChi [?]:

InChI=1/C20H25N3O/c1-16(2)17-8-10-18(11-9-17)21-20(24)23-14-12-22(13-15-23)19-6-4-3-5-7-19/h3-11,16H,12-15H2,1-2H3,(H,21,24)

InChi Info:

AuxInfo=1/1/N:1,3,22,21,23,20,24,5,9,6,8,15,17,14,18,2,4,7,19,11,10,16,13,12/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:24nCCCCCCCCCNCONCCNCCCCCCCC/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;s13;s14;s15;s16;s13s17;s16;s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₅N₃O
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	11.0325
Area:	544.656
Solvation:	-2.58391
Coulombic:	-38.5662

Bond Count [?]

All:	26
Single:	19
Double:	7
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	323.432
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	4.27
LogP (Chemaxon):	4.74

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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