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Chemical ID: 4580560

COc1ccc2c(cc(=O)oc2c1)CN3CCN(CC3)Cc4ccccc4

Chemical ID:

4580560

Name [?]:

4-[(4-benzylpiperazin-1-yl)methyl]-7-methoxy-chromen-2-one

SMILES [?]:

COc1ccc2c(cc(=O)oc2c1)CN3CCN(CC3)Cc4ccccc4

InChi [?]:

InChI=1/C22H24N2O3/c1-26-19-7-8-20-18(13-22(25)27-21(20)14-19)16-24-11-9-23(10-12-24)15-17-5-3-2-4-6-17/h2-8,13-14H,9-12,15-16H2,1H3

InChi Info:

AuxInfo=1/0/N:1,25,24,26,23,27,4,5,17,19,16,20,8,13,21,14,22,7,3,6,12,9,18,15,10,2,11/E:(3,4)(5,6)(9,10)(11,12)/rA:27nCOCCCCCCCOOCCCNCCNCCCCCCCCC/rB:s1;s2;s3;d4;s5;s6;d7;s8;d9;s9;d6s11;d3s12;s7;s14;s15;s16;s17;s18;s15s19;s18;s21;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₄N₂O₃
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	9.94306
Area:	580.33
Solvation:	-4.56518
Coulombic:	-36.5949

Bond Count [?]

All:	30
Single:	22
Double:	8
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	364.438
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	2.71
LogP (Chemaxon):	3.33

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