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Chemical ID: 4444415

Chemical ID:

4444415

Name [?]:

4-(3-methoxyphenyl)-N,N-bis[4-(3-methoxyphenyl)piperazin-6-yl]-piperazine-1-carboxamide

SMILES [?]:

COc1cccc(c1)N2CCN(CC2)C(=O)Nc3ccccc3

InChi [?]:

InChI=1/C18H21N3O2/c1-23-17-9-5-8-16(14-17)20-10-12-21(13-11-20)18(22)19-15-6-3-2-4-7-15/h2-9,14H,10-13H2,1H3,(H,19,22)

InChi Info:

AuxInfo=1/1/N:1,21,20,22,5,19,23,6,4,10,14,11,13,8,18,7,3,15,17,9,12,16,2/E:(3,4)(6,7)(10,11)(12,13)/rA:23nCOCCCCCCNCCNCCCONCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s10;s11;s12;s9s13;s12;d15;s15;s17;s18;d19;s20;d21;d18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₁N₃O₂
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	8.93868
Area:	515.178
Solvation:	-3.94076
Coulombic:	-44.4141

Bond Count [?]

All:	25
Single:	18
Double:	7
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	311.378
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	2.78
LogP (Chemaxon):	3.3

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value