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Chemical ID: 4884879

c1ccc(cc1)C(=O)c2cc(ccc2NC(=O)CN3CCN(CC3)CCO)Cl

Chemical ID:

4884879

Name [?]:

N-(2-benzoyl-4-chloro-phenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]-acetamide

SMILES [?]:

c1ccc(cc1)C(=O)c2cc(ccc2NC(=O)CN3CCN(CC3)CCO)Cl

InChi [?]:

InChI=1/C21H24ClN3O3/c22-17-6-7-19(18(14-17)21(28)16-4-2-1-3-5-16)23-20(27)15-25-10-8-24(9-11-25)12-13-26/h1-7,14,26H,8-13,15H2,(H,23,27)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,5,12,13,21,23,20,24,25,26,10,18,4,11,9,14,16,7,28,15,22,19,27,17,8/E:(2,3)(4,5)(8,9)(10,11)/rA:28nCCCCCCCOCCCCCCNCOCNCCNCCCCOCl/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;d10;s11;d12;d9s13;s14;s15;d16;s16;s18;s19;s20;s21;s22;s19s23;s22;s25;s26;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₄ClN₃O₃
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	10.4226
Area:	630.557
Solvation:	-5.34135
Coulombic:	-56.2166

Bond Count [?]

All:	30
Single:	22
Double:	8
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	401.886
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	2.34
LogP (Chemaxon):	2.99

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

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

Chemical Mix	Source	External ID	Descriptor	Value