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Chemical ID: 7272714

Chemical ID:

7272714

Name [?]:

2-(5-chloro-2-methoxy-phenyl)amino-1-(4-phenylpiperazin-1-yl)-ethanone

SMILES [?]:

COc1ccc(cc1NCC(=O)N2CCN(CC2)c3ccccc3)Cl

InChi [?]:

InChI=1/C19H22ClN3O2/c1-25-18-8-7-15(20)13-17(18)21-14-19(24)23-11-9-22(10-12-23)16-5-3-2-4-6-16/h2-8,13,21H,9-12,14H2,1H3

InChi Info:

AuxInfo=1/0/N:1,22,21,23,20,24,5,4,15,17,14,18,7,10,6,19,8,3,11,25,9,16,13,12,2/E:(3,4)(5,6)(9,10)(11,12)/rA:25nCOCCCCCCNCCONCCNCCCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;d11;s11;s13;s14;s15;s16;s13s17;s16;s19;d20;s21;d22;d19s23;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₂ClN₃O₂
All Atoms:	47
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	9.66625
Area:	582.711
Solvation:	-4.90154
Coulombic:	-42.5314

Bond Count [?]

All:	27
Single:	20
Double:	7
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	359.85
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	3.33
LogP (Chemaxon):	3.01

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