ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4407921

CCOC(=O)c1ccc(cc1)NC(=O)C2CCN(CC2)C(=O)c3ccc(cc3)Cl

Chemical ID:

4407921

Name [?]:

ethyl 4-[[1-(4-chlorobenzoyl)-4-piperidyl]carbonylamino]benzoate

SMILES [?]:

CCOC(=O)c1ccc(cc1)NC(=O)C2CCN(CC2)C(=O)c3ccc(cc3)Cl

InChi [?]:

InChI=1/C22H23ClN2O4/c1-2-29-22(28)17-5-9-19(10-6-17)24-20(26)15-11-13-25(14-12-15)21(27)16-3-7-18(23)8-4-16/h3-10,15H,2,11-14H2,1H3,(H,24,26)

InChi Info:

AuxInfo=1/1/N:1,2,24,28,7,11,25,27,8,10,16,20,17,19,15,23,6,26,9,13,21,4,29,12,18,14,22,5,3/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:29nCCOCOCCCCCCNCOCCCNCCCOCCCCCCCl/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s9;s12;d13;s13;s15;s16;s17;s18;s15s19;s18;d21;s21;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₃ClN₂O₄
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	12.3824
Area:	653.456
Solvation:	-3.954
Coulombic:	-58.3861

Bond Count [?]

All:	31
Single:	22
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	414.882
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	3.82
LogP (Chemaxon):	3.19

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