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Chemical ID: 6041917

CCOc1ccccc1N2CCN(CC2)C(=O)CCCN3c4ccccc4OCC3=O

Chemical ID:

6041917

Name [?]:

10-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]carbonylpropyl]-7-oxa-10-azabicyclo[4.4.0]deca-2,4,11-trien-9-one

SMILES [?]:

CCOc1ccccc1N2CCN(CC2)C(=O)CCCN3c4ccccc4OCC3=O

InChi [?]:

InChI=1/C24H29N3O4/c1-2-30-21-10-5-3-8-19(21)25-14-16-26(17-15-25)23(28)12-7-13-27-20-9-4-6-11-22(20)31-18-24(27)29/h3-6,8-11H,2,7,12-18H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,7,24,6,25,19,8,23,5,26,18,20,11,15,12,14,29,9,22,4,27,16,30,10,13,21,17,31,3,28/E:(14,15)(16,17)/rA:31nCCOCCCCCCNCCNCCCOCCCNCCCCCCOCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s12;s13;s10s14;s13;d16;s16;s18;s19;s20;s21;s22;d23;s24;d25;d22s26;s27;s28;s21s29;d30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₉N₃O₄
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	10.2796
Area:	668.507
Solvation:	-6.43308
Coulombic:	-54.116

Bond Count [?]

All:	34
Single:	26
Double:	8
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	423.505
H-Bond Donors:	0
H-Bond Acceptors:	7
XLogP:	2.77
LogP (Chemaxon):	2.25

Name Annotations

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

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