ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4549334

Chemical ID:

4549334

Name [?]:

N-[4-(4-butanoylpiperazin-1-yl)phenyl]butanamide

SMILES [?]:

CCCC(=O)Nc1ccc(cc1)N2CCN(CC2)C(=O)CCC

InChi [?]:

InChI=1/C18H27N3O2/c1-3-5-17(22)19-15-7-9-16(10-8-15)20-11-13-21(14-12-20)18(23)6-4-2/h7-10H,3-6,11-14H2,1-2H3,(H,19,22)

InChi Info:

AuxInfo=1/1/N:1,23,2,22,3,21,8,12,9,11,14,18,15,17,7,10,4,19,6,13,16,5,20/E:(7,8)(9,10)(11,12)(13,14)/rA:23nCCCCONCCCCCCNCCNCCCOCCC/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;d10;d7s11;s10;s13;s14;s15;s16;s13s17;s16;d19;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₇N₃O₂
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	10.1018
Area:	554.441
Solvation:	-3.75924
Coulombic:	-41.539

Bond Count [?]

All:	24
Single:	19
Double:	5
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	317.426
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	2.56
LogP (Chemaxon):	2.79

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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