ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7286442

Chemical ID:

7286442

Name [?]:

N-[4-[(2,4-dimethoxyphenyl)carbamoylmethylamino]phenyl]acetamide

SMILES [?]:

CC(=O)Nc1ccc(cc1)NCC(=O)Nc2ccc(cc2OC)OC

InChi [?]:

InChI=1/C18H21N3O4/c1-12(22)20-14-6-4-13(5-7-14)19-11-18(23)21-16-9-8-15(24-2)10-17(16)25-3/h4-10,19H,11H2,1-3H3,(H,20,22)(H,21,23)

InChi Info:

AuxInfo=1/1/N:1,25,23,7,9,6,10,18,17,20,12,2,8,5,19,16,21,13,11,4,15,3,14,24,22/E:(4,5)(6,7)/rA:25nCCONCCCCCCNCCONCCCCCCOCOC/rB:s1;d2;s2;s4;s5;d6;s7;d8;d5s9;s8;s11;s12;d13;s13;s15;s16;d17;s18;d19;d16s20;s21;s22;s19;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₁N₃O₄
All Atoms:	46
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	8.75438
Area:	576.938
Solvation:	-5.66907
Coulombic:	-65.4756

Bond Count [?]

All:	26
Single:	18
Double:	8
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	343.377
H-Bond Donors:	3
H-Bond Acceptors:	7
XLogP:	1.07
LogP (Chemaxon):	1.52

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