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Chemical ID: 7261434

Chemical ID:

7261434

Name [?]:

2-(2,3-dimethylphenyl)amino-1-(4-phenylpiperazin-1-yl)-ethanone

SMILES [?]:

Cc1cccc(c1C)NCC(=O)N2CCN(CC2)c3ccccc3

InChi [?]:

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

InChi Info:

AuxInfo=1/0/N:1,8,22,21,23,4,3,20,24,5,15,17,14,18,10,2,7,19,6,11,9,16,13,12/E:(4,5)(8,9)(11,12)(13,14)/rA:24nCCCCCCCCNCCONCCNCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s9;s10;d11;s11;s13;s14;s15;s16;s13s17;s16;s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₅N₃O
All Atoms:	49
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	10.4558
Area:	548.982
Solvation:	-3.26873
Coulombic:	-35.7113

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:	3.46
LogP (Chemaxon):	3.68

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value