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Chemical ID: 4288308

Chemical ID:

4288308

Name [?]:

1-[(4-butoxyphenyl)methyl]-4-(4-chlorophenyl)-piperazine

SMILES [?]:

CCCCOc1ccc(cc1)CN2CCN(CC2)c3ccc(cc3)Cl

InChi [?]:

InChI=1/C21H27ClN2O/c1-2-3-16-25-21-10-4-18(5-11-21)17-23-12-14-24(15-13-23)20-8-6-19(22)7-9-20/h4-11H,2-3,12-17H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,3,8,10,21,23,20,24,7,11,14,18,15,17,4,12,9,22,19,6,25,13,16,5/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:25nCCCCOCCCCCCCNCCNCCCCCCCCCl/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;s12;s13;s14;s15;s16;s13s17;s16;s19;d20;s21;d22;d19s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₇ClN₂O
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	11.8703
Area:	602.787
Solvation:	-3.19935
Coulombic:	-21.4765

Bond Count [?]

All:	27
Single:	21
Double:	6
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	358.905
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	5.47
LogP (Chemaxon):	5.36

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