ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5154504

Chemical ID:

5154504

Name [?]:

1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-methyl-butan-1-one

SMILES [?]:

CCOc1ccc(cc1)CN2CCN(CC2)C(=O)CC(C)C

InChi [?]:

InChI=1/C18H28N2O2/c1-4-22-17-7-5-16(6-8-17)14-19-9-11-20(12-10-19)18(21)13-15(2)3/h5-8,15H,4,9-14H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,21,22,2,6,8,5,9,12,16,13,15,19,10,20,7,4,17,11,14,18,3/E:(2,3)(5,6)(7,8)(9,10)(11,12)/rA:22nCCOCCCCCCCNCCNCCCOCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;s11;s12;s13;s14;s11s15;s14;d17;s17;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₈N₂O₂
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	9.68779
Area:	536.44
Solvation:	-3.72322
Coulombic:	-28.7689

Bond Count [?]

All:	23
Single:	19
Double:	4
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	304.427
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	2.87
LogP (Chemaxon):	2.48

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