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Chemical ID: 4176071

Chemical ID:

4176071

Name [?]:

1-[4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]phenyl]ethanone

SMILES [?]:

CC(=O)c1ccc(cc1)N2CCN(CC2)Cc3ccc(cc3)Cl

InChi [?]:

InChI=1/C19H21ClN2O/c1-15(23)17-4-8-19(9-5-17)22-12-10-21(11-13-22)14-16-2-6-18(20)7-3-16/h2-9H,10-14H2,1H3

InChi Info:

AuxInfo=1/0/N:1,18,22,5,9,19,21,6,8,12,14,11,15,16,2,17,4,20,7,23,13,10,3/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:23nCCOCCCCCCNCCNCCCCCCCCCCl/rB:s1;d2;s2;s4;d5;s6;d7;d4s8;s7;s10;s11;s12;s13;s10s14;s13;s16;s17;d18;s19;d20;d17s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₁ClN₂O
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	10.4395
Area:	543.001
Solvation:	-3.13556
Coulombic:	-20.6525

Bond Count [?]

All:	25
Single:	18
Double:	7
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	328.836
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	4.05
LogP (Chemaxon):	3.72

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