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Chemical ID: 5973244

CCN1CCN(CC1)C(=O)c2ccc(cc2)CN3c4ccccc4OCC3=O

Chemical ID:

5973244

Name [?]:

10-[[4-(4-ethylpiperazin-1-yl)carbonylphenyl]methyl]-7-oxa-10-azabicyclo[4.4.0]deca-2,4,11-trien-9-one

SMILES [?]:

CCN1CCN(CC1)C(=O)c2ccc(cc2)CN3c4ccccc4OCC3=O

InChi [?]:

InChI=1/C22H25N3O3/c1-2-23-11-13-24(14-12-23)22(27)18-9-7-17(8-10-18)15-25-19-5-3-4-6-20(19)28-16-21(25)26/h3-10H,2,11-16H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,21,22,20,23,13,15,12,16,4,8,5,7,17,26,14,11,19,24,27,9,3,6,18,28,10,25/E:(7,8)(9,10)(11,12)(13,14)/rA:28nCCNCCNCCCOCCCCCCCNCCCCCCOCCO/rB:s1;s2;s3;s4;s5;s6;s3s7;s6;d9;s9;s11;d12;s13;d14;d11s15;s14;s17;s18;s19;d20;s21;d22;d19s23;s24;s25;s18s26;d27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₅N₃O₃
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	10.4981
Area:	586.881
Solvation:	-4.17391
Coulombic:	-48.1328

Bond Count [?]

All:	31
Single:	23
Double:	8
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	379.452
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	2.12
LogP (Chemaxon):	1.66

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