ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5569808

Chemical ID:

5569808

Name [?]:

3-phenylpropylcarbamoylmethyl 4-dimethylaminobenzoate

SMILES [?]:

CN(C)c1ccc(cc1)C(=O)OCC(=O)NCCCc2ccccc2

InChi [?]:

InChI=1/C20H24N2O3/c1-22(2)18-12-10-17(11-13-18)20(24)25-15-19(23)21-14-6-9-16-7-4-3-5-8-16/h3-5,7-8,10-13H,6,9,14-15H2,1-2H3,(H,21,23)

InChi Info:

AuxInfo=1/1/N:1,3,23,22,24,18,21,25,19,6,8,5,9,17,13,20,7,4,14,10,16,2,15,11,12/E:(1,2)(4,5)(7,8)(10,11)(12,13)/rA:25nCNCCCCCCCCOOCCONCCCCCCCCC/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;d10;s10;s12;s13;d14;s14;s16;s17;s18;s19;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₄N₂O₃
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	11.489
Area:	609.214
Solvation:	-3.7413
Coulombic:	-49.1179

Bond Count [?]

All:	26
Single:	18
Double:	8
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	340.416
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	3.57
LogP (Chemaxon):	3.21

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